Chemical ID: 4119496

Cn1c2ccccc2nc1SCCC(=O)O
Chemical ID:
4119496
Name [?]:
3-(1-methylbenzoimidazol-2-yl)sulfanylpropanoic acid
SMILES [?]:
Cn1c2ccccc2nc1SCCC(=O)O
InChi [?]:
InChI=1/C11H12N2O2S/c1-13-9-5-3-2-4-8(9)12-11(13)16-7-6-10(14)15/h2-5H,6-7H2,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,6,5,7,4,13,12,8,3,14,10,9,2,15,16,11/E:(14,15)/rA:16nCNCCCCCCNCSCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s2d9;s10;s11;s12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H12N2O2S
All Atoms:16
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:8.04623
Area:418.649
Solvation:-2.42
Coulombic:-39.136
Bond Count [?]
All:17
Single:12
Double:5
Rotors:4
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:236.291
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:1.85
LogP (Chemaxon):2.36

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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