Chemical ID: 6494347

COc1ccc(cc1)C(=CO)C#N
Chemical ID:
6494347
Name [?]:
3-hydroxy-2-(4-methoxyphenyl)-prop-2-enenitrile
SMILES [?]:
COc1ccc(cc1)C(=CO)C#N
InChi [?]:
InChI=1/C10H9NO2/c1-13-10-4-2-8(3-5-10)9(6-11)7-12/h2-5,7,12H,1H3
InChi Info:
AuxInfo=1/0/N:1,5,7,4,8,12,10,6,9,3,13,11,2/E:(2,3)(4,5)/rA:13nCOCCCCCCCCOCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s9;t12;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C10H9NO2
All Atoms:13
Heavy Atoms:13
Chiral Atoms:0
ZAP Information [?]
Total:5.39365
Area:357.469
Solvation:-3.54306
Coulombic:-26.5677
Bond Count [?]
All:13
Single:8
Double:4
Rotors:2
Chiral:1
Rigid Segments:3
Chemical Properties
Molecular Weight:175.184
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:1.76
LogP (Chemaxon):1.36

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Descriptor Annotations

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