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Chemical ID: 6869854
Chemical ID:
6869854
Name [?]:
N-(2-chlorophenyl)-3-(4-ethoxy-3-methoxy-phenyl)-prop-2-enamide
SMILES [?]:
CCOc1ccc(cc1OC)C=CC(=O)Nc2ccccc2Cl
InChi [?]:
InChI=1/C18H18ClNO3/c1-3-23-16-10-8-13(12-17(16)22-2)9-11-18(21)20-15-7-5-4-6-14(15)19/h4-12H,3H2,1-2H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,11,2,20,19,21,18,6,12,5,13,8,7,22,17,4,9,14,23,16,15,10,3/rA:23nCCOCCCCCCOCCCCONCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;w12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18ClNO3 |
All Atoms: | 41 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.27781 |
Area: | 537.447 |
Solvation: | -5.15836 |
Coulombic: | -37.1319 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 331.793 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.87 |
LogP (Chemaxon): | 3.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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