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Chemical ID: 6335124
Chemical ID:
6335124
Name [?]:
2-(4-benzoyloxybenzoyl)aminoterephthalic acid
SMILES [?]:
c1ccc(cc1)C(=O)Oc2ccc(cc2)C(=O)Nc3cc(ccc3C(=O)O)C(=O)O
InChi [?]:
InChI=1/C22H15NO7/c24-19(23-18-12-15(20(25)26)8-11-17(18)21(27)28)13-6-9-16(10-7-13)30-22(29)14-4-2-1-3-5-14/h1-12H,(H,23,24)(H,25,26)(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,12,14,22,11,15,23,20,13,4,21,10,24,19,16,28,25,7,18,17,29,30,26,27,8,9/E:(2,3)(4,5)(6,7)(9,10)(25,26)(27,28)/rA:30nCCCCCCCOOCCCCCCCONCCCCCCCOOCOO/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: | C22H15NO7 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6028 |
Area: | 629.767 |
Solvation: | -4.14142 |
Coulombic: | -97.3982 |
Bond Count [?]
All: | 32 |
Single: | 19 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 405.357 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 4.37 |
LogP (Chemaxon): | 4.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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