ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 3994259

Chemical ID:

3994259

Name [?]:

6-(3-chlorophenyl)-8-methyl-4-thia-6,7-diazabicyclo[3.3.0]octa-2,7,9-triene-3-carboxylic acid

SMILES [?]:

Cc1c2cc(sc2n(n1)c3cccc(c3)Cl)C(=O)O

InChi [?]:

InChI=1/C13H9ClN2O2S/c1-7-10-6-11(13(17)18)19-12(10)16(15-7)9-4-2-3-8(14)5-9/h2-6H,1H3,(H,17,18)

InChi Info:

AuxInfo=1/1/N:1,12,13,11,15,4,2,14,10,3,5,7,17,16,9,8,18,19,6/E:(17,18)/rA:19nCCCCCSCNNCCCCCCClCOO/rB:s1;s2;s3;d4;s5;d3s6;s7;d2s8;s8;s10;d11;s12;d13;d10s14;s14;s5;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₉ClN₂O₂S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	9.3517
Area:	468.988
Solvation:	-2.37299
Coulombic:	-33.4224

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	292.742
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.84
LogP (Chemaxon):	2.99

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value