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Chemical ID: 7094788
Chemical ID:
7094788
Name [?]:
4-[4-(5-methyl-1H-benzoimidazol-2-yl)phenyl]amino-4-oxo-butanoic acid
SMILES [?]:
Cc1ccc2c(c1)nc([nH]2)c3ccc(cc3)NC(=O)CCC(=O)O
InChi [?]:
InChI=1/C18H17N3O3/c1-11-2-7-14-15(10-11)21-18(20-14)12-3-5-13(6-4-12)19-16(22)8-9-17(23)24/h2-7,10H,8-9H2,1H3,(H,19,22)(H,20,21)(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,3,12,16,13,15,4,20,21,7,2,11,14,5,6,18,22,9,17,10,8,19,23,24/E:(3,4)(5,6)(23,24)/rA:24nCCCCCCCNCNCCCCCCNCOCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s5s9;s9;s11;d12;s13;d14;d11s15;s14;s17;d18;s18;s20;s21;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N3O3 |
All Atoms: | 41 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.98396 |
Area: | 543.362 |
Solvation: | -3.6001 |
Coulombic: | -62.2766 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 323.346 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.33 |
LogP (Chemaxon): | 2.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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