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Chemical ID: 3989994
Chemical ID:
3989994
Name [?]:
8-methyl-6-phenyl-4-thia-6,7-diazabicyclo[3.3.0]octa-2,7,9-triene-3-carboxylic acid
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)
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: | C13H10N2O2S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.39171 |
Area: | 432.791 |
Solvation: | -2.42807 |
Coulombic: | -33.3766 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 258.297 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.21 |
LogP (Chemaxon): | 2.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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