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Chemical ID: 4119496
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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