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Chemical ID: 5473186
Chemical ID:
5473186
Name [?]:
dimethyl 2-[2-(2-cyanophenoxy)acetyl]aminobenzene-1,4-dicarboxylate
SMILES [?]:
COC(=O)c1ccc(c(c1)NC(=O)COc2ccccc2C#N)C(=O)OC
InChi [?]:
InChI=1/C19H16N2O6/c1-25-18(23)12-7-8-14(19(24)26-2)15(9-12)21-17(22)11-27-16-6-4-3-5-13(16)10-20/h3-9H,11H2,1-2H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,27,19,18,20,17,6,7,10,22,14,5,21,8,9,16,12,3,24,23,11,13,4,25,2,26,15/rA:27nCOCOCCCCCCNCOCOCCCCCCCNCOOC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s21;t22;s8;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O6 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.9181 |
Area: | 604.464 |
Solvation: | -6.1935 |
Coulombic: | -70.111 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 368.34 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.7 |
LogP (Chemaxon): | 2.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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