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3DMET: B01131
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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 |
45.017
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| LogP(o/w) |
-0.051
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| SlogP |
-0.674096
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| LogS |
0.5134
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| SMR |
0.67933
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| TPSA (A2) |
20.23
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| Number of rings |
0
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| Number of atoms |
4
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| Chiral atoms |
0
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| H-bond acceptor |
2
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| H-bond donor |
1
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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 |
3
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| Number of bonds |
3
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| Single bonds |
2
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| Rotatable single bonds |
0
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| Double bonds |
0
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| Triple bonds |
1
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| Aromatic bonds |
0
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| Volume (A3) |
33.875
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| ASA (A2) |
148.782
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| VSA (A2) |
50.6581
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| Density |
1.29916
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| Diameter |
2
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| Dipole (debye) |
0
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| Globularity |
0
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| Potential energy (kcal/mol) |
9.89629
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| angle bend energy |
0
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| electrostatic energy |
0
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| non-bond energy |
0
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| out-of-plane energy |
0
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| solvation energy |
-93.1529
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| bond stretch-bend energy |
0
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| torsion energy |
0
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| Van del Waals energy |
0
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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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