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Chemical ID: 4611213
Chemical ID:
4611213
Name [?]:
2-[(3,4-dimethylphenyl)carbamoyl]terephthalic acid
SMILES [?]:
Cc1ccc(cc1C)NC(=O)c2cc(ccc2C(=O)O)C(=O)O
InChi [?]:
InChI=1/C17H15NO5/c1-9-3-5-12(7-10(9)2)18-15(19)14-8-11(16(20)21)4-6-13(14)17(22)23/h3-8H,1-2H3,(H,18,19)(H,20,21)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,8,3,15,4,16,6,13,2,7,14,5,17,12,10,21,18,9,11,22,23,19,20/E:(20,21)(22,23)/rA:23nCCCCCCCCNCOCCCCCCCOOCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;d18;s18;s14;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15NO5 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.49789 |
Area: | 509.798 |
Solvation: | -4.24706 |
Coulombic: | -74.6947 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 313.305 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 3.1 |
LogP (Chemaxon): | 3.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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