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Chemical ID: 4514895
Chemical ID:
4514895
Name [?]:
2-(2-phenylimidazol-1-yl)carbonylterephthalic acid
SMILES [?]:
c1ccc(cc1)c2nccn2C(=O)c3cc(ccc3C(=O)O)C(=O)O
InChi [?]:
InChI=1/C18H12N2O5/c21-16(14-10-12(17(22)23)6-7-13(14)18(24)25)20-9-8-19-15(20)11-4-2-1-3-5-11/h1-10H,(H,22,23)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,17,18,9,10,15,4,16,19,14,7,12,23,20,8,11,13,24,25,21,22/E:(2,3)(4,5)(22,23)(24,25)/rA:25nCCCCCCCNCCNCOCCCCCCCOOCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d20;s20;s16;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12N2O5 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.12362 |
Area: | 480.995 |
Solvation: | -3.90126 |
Coulombic: | -76.7872 |
Bond Count [?]
All: | 27 |
Single: | 16 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 336.298 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.23 |
LogP (Chemaxon): | 1.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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