Molecule

ID:53809

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂
Molecular Mass
180.20378
Exact Mass
180.08987763
Charge
0
InChI
InChI=1S/C9H12N2O2/c1-3-13-9(12)8(6-11)7(2)4-5-10/h4-5H,3,10H2,1-2H3/b5-4+,8-7-
InChIKey
KLFBNWSMVXMHOS-HTKRNXBHSA-N
Canonic Smiles
CCOC(=O)/C(=C(\C=C\N)/C)/C#N
Isomeric Smiles
C(=C(\C#N)/C(=O)OCC)(/C=C/N)\C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.33407027
LogD (pH = 7.4)
0.58147436
Log P
0.62382483
Molar Refractivity
50.0985
Polarizability
18.5856
Polar Surface Area
76.11
Rotatable Bonds
4
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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