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Chemical ID: 3999531
Chemical ID:
3999531
Name [?]:
5-methyl-6-thia-2-azabicyclo[5.4.0]undeca-8,10,12-triene
SMILES [?]:
CC1CCNc2ccccc2S1
InChi [?]:
InChI=1/C10H13NS/c1-8-6-7-11-9-4-2-3-5-10(9)12-8/h2-5,8,11H,6-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,8,9,7,10,3,4,2,6,11,5,12/rA:12cCCCCNCCCCCCS/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s2s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H13NS |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.35311 |
Area: | 330.012 |
Solvation: | -0.89719 |
Coulombic: | -13.949 |
Bond Count [?]
All: | 13 |
Single: | 10 |
Double: | 3 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 179.283 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 2.79 |
LogP (Chemaxon): | 2.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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