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Chemical ID: 4526035
Chemical ID:
4526035
Name [?]:
2-[3,5-bis(phenylcarbamoyl)benzoyl]aminobenzoic acid
SMILES [?]:
c1ccc(cc1)NC(=O)c2cc(cc(c2)C(=O)Nc3ccccc3C(=O)O)C(=O)Nc4ccccc4
InChi [?]:
InChI=1/C28H21N3O5/c32-25(29-21-9-3-1-4-10-21)18-15-19(26(33)30-22-11-5-2-6-12-22)17-20(16-18)27(34)31-24-14-8-7-13-23(24)28(35)36/h1-17H,(H,29,32)(H,30,33)(H,31,34)(H,35,36)
InChi Info:
AuxInfo=1/1/N:1,34,2,6,33,35,22,21,3,5,32,36,23,20,11,15,13,10,12,14,4,31,24,19,8,28,16,25,7,30,18,9,29,17,26,27/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)(18,19)(21,22)(25,26)(29,30)(32,33)(35,36)/gE:(1,2)/rA:36nCCCCCCNCOCCCCCCCONCCCCCCCOOCONCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;d11;s12;d13;d10s14;s14;d16;s16;s18;s19;d20;s21;d22;d19s23;s24;d25;s25;s12;d28;s28;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H21N3O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1903 |
Area: | 727.973 |
Solvation: | -5.00906 |
Coulombic: | -93.1028 |
Bond Count [?]
All: | 39 |
Single: | 23 |
Double: | 16 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 479.484 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 8 |
XLogP: | 5.19 |
LogP (Chemaxon): | 5.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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