Chemical ID: 6734757

Cc1c2cc(sc2n(n1)c3ccccc3)C(=O)[O-]
Chemical ID:
6734757
Name [?]:
8-methyl-6-phenyl-4-thia-6,7-diazabicyclo[3.3.0]octa-2,7,9-triene-3-carboxylate
SMILES [?]:
Cc1c2cc(sc2n(n1)c3ccccc3)C(=O)[O-]
InChi [?]:
InChI=1/C13H10N2O2S/c1-8-10-7-11(13(16)17)18-12(10)15(14-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,16,17)/p-1
InChi Info:
AuxInfo=1/1/N:1,13,12,14,11,15,4,2,10,3,5,7,16,9,8,17,18,6/E:(3,4)(5,6)(16,17)/rA:18nCCCCCSCNNCCCCCCCOO-/rB:s1;s2;s3;d4;s5;d3s6;s7;d2s8;s8;s10;d11;s12;d13;d10s14;s5;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H9N2O2S-
All Atoms:27
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:-31.8405
Area:430.008
Solvation:-42.5907
Coulombic:-8.28864
Bond Count [?]
All:20
Single:13
Double:7
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:257.289
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:1.73
LogP (Chemaxon):2.47

Name Annotations

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Descriptor Annotations

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