ChemDB: Chemical Search
Download
Chemical ID: 4514904
Chemical ID:
4514904
Name [?]:
2-[[4-(2,5-dicarboxybenzoyl)aminophenyl]carbamoyl]terephthalic acid
SMILES [?]:
c1cc(ccc1NC(=O)c2cc(ccc2C(=O)O)C(=O)O)NC(=O)c3cc(ccc3C(=O)O)C(=O)O
InChi [?]:
InChI=1/C24H16N2O10/c27-19(17-9-11(21(29)30)1-7-15(17)23(33)34)25-13-3-5-14(6-4-13)26-20(28)18-10-12(22(31)32)2-8-16(18)24(35)36/h1-10H,(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChi Info:
AuxInfo=1/1/N:13,28,1,5,2,4,14,29,11,26,12,27,6,3,15,30,10,25,8,23,19,34,16,31,7,22,9,24,20,21,35,36,17,18,32,33/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)(29,30,31,32)(33,34,35,36)/gE:(1,2)(3,4)(5,6)/rA:36nCCCCCCNCOCCCCCCCOOCOONCOCCCCCCCOOCOO/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;d16;s16;s12;d19;s19;s3;s22;d23;s23;s25;d26;s27;d28;d25s29;s30;d31;s31;s27;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H16N2O10 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.98765 |
Area: | 718.082 |
Solvation: | -7.96439 |
Coulombic: | -147.799 |
Bond Count [?]
All: | 38 |
Single: | 23 |
Double: | 15 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 492.391 |
H-Bond Donors: | 6 |
H-Bond Acceptors: | 12 |
XLogP: | 2.0 |
LogP (Chemaxon): | 2.12 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|