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Chemical ID: 6733313
Chemical ID:
6733313
Name [?]:
1-(4-ethylphenyl)benzoimidazole-5-carboxylate
SMILES [?]:
CCc1ccc(cc1)n2cnc3c2ccc(c3)C(=O)[O-]
InChi [?]:
InChI=1/C16H14N2O2/c1-2-11-3-6-13(7-4-11)18-10-17-14-9-12(16(19)20)5-8-15(14)18/h3-10H,2H2,1H3,(H,19,20)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,4,8,15,5,7,14,17,10,3,16,6,12,13,18,11,9,19,20/E:(3,4)(6,7)(19,20)/rA:20nCCCCCCCCNCNCCCCCCCOO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9s12;d13;s14;d15;d12s16;s16;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13N2O2- |
All Atoms: | 33 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -31.548 |
Area: | 458.014 |
Solvation: | -42.9983 |
Coulombic: | -13.5245 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 265.287 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.22 |
LogP (Chemaxon): | 2.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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