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Chemical ID: 6198470

Chemical ID:

6198470

Name [?]:

2-[(7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-3-yl)sulfanyl]acetic acid

SMILES [?]:

Cc1c(sc2c1c(=O)[nH]c(n2)SCC(=O)O)C

InChi [?]:

InChI=1/C10H10N2O3S2/c1-4-5(2)17-9-7(4)8(15)11-10(12-9)16-3-6(13)14/h3H2,1-2H3,(H,13,14)(H,11,12,15)

InChi Info:

AuxInfo=1/1/N:1,17,13,2,3,14,6,7,5,10,9,11,15,16,8,12,4/E:(13,14)/rA:17nCCCSCCCONCNSCCOOC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s5d10;s10;s12;s13;d14;s14;s3;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₀N₂O₃S₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.28991
Area:	433.726
Solvation:	-2.55324
Coulombic:	-52.8691

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	270.33
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	-0.09
LogP (Chemaxon):	1.96

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