ChemDB: Chemical Search
Download
Chemical ID: 6656082
Chemical ID:
6656082
Name [?]:
methyl 3-(3-acetoxyphenyl)-2-cyano-prop-2-enoate
SMILES [?]:
CC(=O)Oc1cccc(c1)C=C(C#N)C(=O)OC
InChi [?]:
InChI=1/C13H11NO4/c1-9(15)18-12-5-3-4-10(7-12)6-11(8-14)13(16)17-2/h3-7H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,7,8,6,11,10,13,2,9,12,5,15,14,3,16,17,4/rA:18nCCOOCCCCCCCCCNCOOC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s9;w11;s12;t13;s12;d15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11NO4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.65064 |
Area: | 439.996 |
Solvation: | -3.34927 |
Coulombic: | -40.0307 |
Bond Count [?]
All: | 18 |
Single: | 11 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 245.231 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.24 |
LogP (Chemaxon): | 1.53 |
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 |
---|