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Chemical ID: 4254789
Chemical ID:
4254789
Name [?]:
ethyl 2-cyano-3-[2-(2-hydroxyethoxy)phenyl]-prop-2-enoate
SMILES [?]:
CCOC(=O)C(=Cc1ccccc1OCCO)C#N
InChi [?]:
InChI=1/C14H15NO4/c1-2-18-14(17)12(10-15)9-11-5-3-4-6-13(11)19-8-7-16/h3-6,9,16H,2,7-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,10,11,9,12,16,15,7,18,8,6,13,4,19,17,5,3,14/rA:19nCCOCOCCCCCCCCOCCOCN/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s13;s14;s15;s16;s6;t18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15NO4 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.10291 |
Area: | 476.573 |
Solvation: | -4.81142 |
Coulombic: | -46.9796 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 261.273 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.08 |
LogP (Chemaxon): | 1.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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