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Chemical ID: 5838143
Chemical ID:
5838143
Name [?]:
2-[3-[(2-carboxy-4-methyl-phenyl)carbamoyl]benzoyl]amino-5-methyl-benzoic acid
SMILES [?]:
Cc1ccc(c(c1)C(=O)O)NC(=O)c2cccc(c2)C(=O)Nc3ccc(cc3C(=O)O)C
InChi [?]:
InChI=1/C24H20N2O6/c1-13-6-8-19(17(10-13)23(29)30)25-21(27)15-4-3-5-16(12-15)22(28)26-20-9-7-14(2)11-18(20)24(31)32/h3-12H,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,32,16,15,17,3,25,4,24,7,27,19,2,26,14,18,6,28,5,23,12,20,8,29,11,22,13,21,9,10,30,31/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30,31,32)/gE:(1,2)(3,4)/rA:32nCCCCCCCCOONCOCCCCCCCONCCCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s5;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;d29;s29;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H20N2O6 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6326 |
Area: | 656.904 |
Solvation: | -3.79005 |
Coulombic: | -99.4592 |
Bond Count [?]
All: | 34 |
Single: | 21 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 432.425 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 8 |
XLogP: | 5.36 |
LogP (Chemaxon): | 5.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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