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Chemical ID: 6711039
Chemical ID:
6711039
Name [?]:
2-[(2,4-dimethoxyphenyl)carbamoyl]terephthalate
SMILES [?]:
COc1ccc(c(c1)OC)NC(=O)c2cc(ccc2C(=O)[O-])C(=O)[O-]
InChi [?]:
InChI=1/C17H15NO7/c1-24-10-4-6-13(14(8-10)25-2)18-15(19)12-7-9(16(20)21)3-5-11(12)17(22)23/h3-8H,1-2H3,(H,18,19)(H,20,21)(H,22,23)/p-2
InChi Info:
AuxInfo=1/1/N:1,10,17,4,18,5,15,8,16,3,19,14,6,7,12,23,20,11,13,24,25,21,22,2,9/E:(20,21)(22,23)/rA:25nCOCCCCCCOCNCOCCCCCCCOO-COO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d20;s20;s16;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13NO7-2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -96.3313 |
Area: | 535.849 |
Solvation: | -109.728 |
Coulombic: | -11.3418 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 343.288 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 1.09 |
LogP (Chemaxon): | 1.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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