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Chemical ID: 4119325
Chemical ID:
4119325
Name [?]:
2-methyl-3H-benzoimidazole-5-carboxylic acid
SMILES [?]:
Cc1[nH]c2cc(ccc2n1)C(=O)O
InChi [?]:
InChI=1/C9H8N2O2/c1-5-10-7-3-2-6(9(12)13)4-8(7)11-5/h2-4H,1H3,(H,10,11)(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,7,8,5,2,6,9,4,11,10,3,12,13/E:(12,13)/rA:13nCCNCCCCCCNCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;d2s9;s6;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8N2O2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.3125 |
Area: | 334.871 |
Solvation: | -2.05928 |
Coulombic: | -42.831 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 176.172 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.17 |
LogP (Chemaxon): | -0.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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