Molecule

ID:34006

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O
Molecular Mass
162.1885
Exact Mass
162.07931295
Charge
0
InChI
InChI=1S/C9H10N2O/c1-2-12-9-4-3-8(11)5-7(9)6-10/h3-5H,2,11H2,1H3
InChIKey
RIPHVNUYRKOROW-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1C#N)N
Isomeric Smiles
c1(C#N)c(ccc(c1)N)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1941195
LogD (pH = 7.4)
1.1994839
Log P
1.1995528
Molar Refractivity
47.6918
Polarizability
17.656897
Polar Surface Area
59.04
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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