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Chemical ID: 4958658
Chemical ID:
4958658
Name [?]:
2-(4-benzamidobenzoyl)aminoterephthalic acid
SMILES [?]:
c1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)Nc3cc(ccc3C(=O)O)C(=O)O
InChi [?]:
InChI=1/C22H16N2O6/c25-19(13-4-2-1-3-5-13)23-16-9-6-14(7-10-16)20(26)24-18-12-15(21(27)28)8-11-17(18)22(29)30/h1-12H,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,12,14,22,11,15,23,20,4,13,21,10,24,19,7,16,28,25,9,18,8,17,29,30,26,27/E:(2,3)(4,5)(6,7)(9,10)(27,28)(29,30)/rA:30nCCCCCCCONCCCCCCCONCCCCCCCOOCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;s18;s19;d20;s21;d22;d19s23;s24;d25;s25;s21;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16N2O6 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1204 |
Area: | 626.685 |
Solvation: | -4.54673 |
Coulombic: | -98.6111 |
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: | 3.84 |
LogP (Chemaxon): | 3.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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