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Chemical ID: 5838403
Chemical ID:
5838403
Name [?]:
2-[4-(4-methoxybenzoyl)aminobenzoyl]aminobenzoic acid
SMILES [?]:
COc1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)Nc3ccccc3C(=O)O
InChi [?]:
InChI=1/C22H18N2O5/c1-29-17-12-8-15(9-13-17)20(25)23-16-10-6-14(7-11-16)21(26)24-19-5-3-2-4-18(19)22(27)28/h2-13H,1H3,(H,23,25)(H,24,26)(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,24,23,25,22,14,16,5,7,13,17,4,8,15,6,12,3,26,21,9,18,27,11,20,10,19,28,29,2/E:(6,7)(8,9)(10,11)(12,13)(27,28)/rA:29nCOCCCCCCCONCCCCCCCONCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18N2O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5426 |
Area: | 614.053 |
Solvation: | -4.80868 |
Coulombic: | -78.5507 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 390.389 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 4.14 |
LogP (Chemaxon): | 4.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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