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Chemical ID: 4268645
Chemical ID:
4268645
Name [?]:
2,5-dianilinoterephthalic acid
SMILES [?]:
c1ccc(cc1)Nc2cc(c(cc2C(=O)O)Nc3ccccc3)C(=O)O
InChi [?]:
InChI=1/C20H16N2O4/c23-19(24)15-12-18(22-14-9-5-2-6-10-14)16(20(25)26)11-17(15)21-13-7-3-1-4-8-13/h1-12,21-22H,(H,23,24)(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,21,2,6,20,22,3,5,19,23,9,12,4,18,13,10,8,11,14,24,7,17,15,16,25,26/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)/gE:(1,2)/rA:26nCCCCCCNCCCCCCCOONCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s13;d14;s14;s11;s17;s18;d19;s20;d21;d18s22;s10;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16N2O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.72819 |
Area: | 535.547 |
Solvation: | -3.66048 |
Coulombic: | -77.6379 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 348.352 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 6 |
XLogP: | 4.96 |
LogP (Chemaxon): | 4.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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