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Chemical ID: 6561138
Chemical ID:
6561138
Name [?]:
(2,4-dimethylphenyl)carbamoylmethyl 3-(2-nitrophenyl)prop-2-enoate
SMILES [?]:
Cc1ccc(c(c1)C)NC(=O)COC(=O)C=Cc2ccccc2[N+](=O)[O-]
InChi [?]:
InChI=1/C19H18N2O5/c1-13-7-9-16(14(2)11-13)20-18(22)12-26-19(23)10-8-15-5-3-4-6-17(15)21(24)25/h3-11H,12H2,1-2H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,8,20,21,19,22,3,17,4,16,7,12,2,6,18,5,23,10,14,9,24,11,15,25,26,13/E:(24,25)/CRV:21.5/rA:26nCCCCCCCCNCOCOCOCCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s23;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N2O5 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.25009 |
Area: | 570.889 |
Solvation: | -8.02215 |
Coulombic: | -53.8411 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 354.357 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.4 |
LogP (Chemaxon): | 3.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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