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Chemical ID: 6423446
Chemical ID:
6423446
Name [?]:
3-amino-8-methyl-7-thia-10-azabicyclo[4.4.0]deca-2,4,11-trien-9-one
SMILES [?]:
CC1C(=O)Nc2cc(ccc2S1)N
InChi [?]:
InChI=1/C9H10N2OS/c1-5-9(12)11-7-4-6(10)2-3-8(7)13-5/h2-5H,10H2,1H3,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,9,10,7,2,8,6,11,3,13,5,4,12/rA:13cCCCONCCCCCCSN/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s2s11;s8;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H10N2OS |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.82502 |
Area: | 341.869 |
Solvation: | -1.7217 |
Coulombic: | -37.6253 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 194.255 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 0.69 |
LogP (Chemaxon): | 1.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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