ChemDB: Chemical Search
Download
Chemical ID: 4277375
Chemical ID:
4277375
Name [?]:
ethyl 2-cyano-3-(3-hydroxy-4-methoxy-phenyl)-prop-2-enoate
SMILES [?]:
CCOC(=O)C(=Cc1ccc(c(c1)O)OC)C#N
InChi [?]:
InChI=1/C13H13NO4/c1-3-18-13(16)10(8-14)6-9-4-5-12(17-2)11(15)7-9/h4-7,15H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,2,9,10,7,13,17,8,6,12,11,4,18,14,5,15,3/rA:18nCCOCOCCCCCCCCOOCCN/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s12;s11;s15;s6;t17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13NO4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.48713 |
Area: | 447.827 |
Solvation: | -4.70854 |
Coulombic: | -45.8414 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 247.247 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.38 |
LogP (Chemaxon): | 1.84 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|