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3DMET: B00914
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| Entry |
B00914 |
| Name |
1-Methylpyrrolinium |
| Formula |
C5H10N |
| Weight |
84.0813 |
| Canonical SMILES |
C[N+]1=CCCC1 |
| InChI |
1/C5H10N/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3/q+1 |
| COMPOUND |
C06178 |
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2D and 3D structures/descriptors
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| 2D Structure |
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| 3D structure (visualized by Jmol) |
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2D descriptors
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3D descriptors
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| Formal charge |
1
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| Weight |
84.142
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| LogP(o/w) |
0.402
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| SlogP |
0.4933
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| LogS |
0.17999
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| SMR |
2.63494
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| TPSA (A2) |
3.01
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| Number of rings |
1
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| Number of atoms |
16
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| Chiral atoms |
0
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| H-bond acceptor |
0
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| H-bond donor |
0
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| Acidic atoms |
0
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| Basic atoms |
1
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| Aromatic atoms |
0
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| Heavy atoms |
6
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| Number of bonds |
16
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| Single bonds |
15
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| Rotatable single bonds |
0
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| Double bonds |
1
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
102.875
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| ASA (A2) |
269.19
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| VSA (A2) |
127.93
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| Density |
0.817905
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| Diameter |
3
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| Dipole (debye) |
0
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| Globularity |
0.162422
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| Potential energy (kcal/mol) |
14.9876
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| angle bend energy |
9.37831
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| electrostatic energy |
1.46208
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| non-bond energy |
4.94133
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| out-of-plane energy |
0.00265471
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| solvation energy |
-59.3909
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| bond stretch-bend energy |
-0.200743
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| torsion energy |
-1.41325
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| Van del Waals energy |
3.47925
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| status |
Completely same chiraliry
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