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Chemical ID: 4515984
Chemical ID:
4515984
Name [?]:
2-[4-[(2-carboxyphenyl)carbamoyl]benzoyl]aminobenzoic acid
SMILES [?]:
c1ccc(c(c1)C(=O)O)NC(=O)c2ccc(cc2)C(=O)Nc3ccccc3C(=O)O
InChi [?]:
InChI=1/C22H16N2O6/c25-19(23-17-7-3-1-5-15(17)21(27)28)13-9-11-14(12-10-13)20(26)24-18-8-4-2-6-16(18)22(29)30/h1-12H,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,25,2,24,6,26,3,23,14,18,15,17,13,16,5,27,4,22,11,19,7,28,10,21,12,20,8,9,29,30/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(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;s16;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: | 11.5383 |
Area: | 611.55 |
Solvation: | -3.75048 |
Coulombic: | -100.07 |
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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