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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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Chemical Mix	Source	External ID	Descriptor	Value