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3DMET: B01888
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| Entry |
B01888 |
| Name |
Methaneselenol |
| Formula |
CH4Se |
| Weight |
95.9478 |
| Canonical SMILES |
C[SeH] |
| InChI |
1/CH4Se/c1-2/h2H,1H3 |
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2D and 3D structures/descriptors
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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 |
0
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| Weight |
95.00599712
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| LogP(o/w) |
0.08
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| SlogP |
0.3155
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| LogS |
-0.08995
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| SMR |
1.273
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| TPSA (A2) |
0
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| Number of rings |
0
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| Number of atoms |
6
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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 |
0
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| Aromatic atoms |
0
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| Heavy atoms |
2
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| Number of bonds |
5
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| Single bonds |
5
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| Rotatable single bonds |
0
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| Double bonds |
0
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
55.25
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| ASA (A2) |
194.6926518
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| VSA (A2) |
78.55539511
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| Density |
1.71956556
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| Diameter |
1
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| Dipole (debye) |
0.124305935
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| Globularity |
0.194814034
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| Potential energy (kcal/mol) |
1.947425875
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| angle bend energy |
0.007683230624
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| electrostatic energy |
0
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| non-bond energy |
-0.1083753076
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| out-of-plane energy |
0
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| solvation energy |
0.08384687459
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| bond stretch-bend energy |
-0.001075891566
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| torsion energy |
7.033785526e-07
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| Van del Waals energy |
-0.1083753076
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Three-dimensionalizing operation
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| converted by |
CORINA
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| confirmed by |
InChI
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| judged as |
Completely same chiraliry
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