Chemical ID: 4268787

c1ccc(c(c1)C(=O)O)NC(=O)c2cccc(c2)C(=O)Nc3ccccc3C(=O)O
Chemical ID:
4268787
Name [?]:
2-[3-[(2-carboxyphenyl)carbamoyl]benzoyl]aminobenzoic acid
SMILES [?]:
c1ccc(c(c1)C(=O)O)NC(=O)c2cccc(c2)C(=O)Nc3ccccc3C(=O)O
InChi [?]:
InChI=1/C22H16N2O6/c25-19(23-17-10-3-1-8-15(17)21(27)28)13-6-5-7-14(12-13)20(26)24-18-11-4-2-9-16(18)22(29)30/h1-12H,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,25,2,24,15,14,16,6,26,3,23,18,13,17,5,27,4,22,11,19,7,28,10,21,12,20,8,9,29,30/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29,30)/gE:(1,2)(3,4)/rA:30nCCCCCCCOONCOCCCCCCCONCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H16N2O6
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:11.464
Area:611.603
Solvation:-3.82603
Coulombic:-99.908
Bond Count [?]
All:32
Single:19
Double:13
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:404.372
H-Bond Donors:4
H-Bond Acceptors:8
XLogP:4.48
LogP (Chemaxon):4.49

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Experimental Annotations

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Descriptor Annotations

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