Molecule
ID:114094
General Information
Molecular Formula
C₉H₁₂N₂O
Molecular Mass
164.20438
Exact Mass
164.09496301
Charge
0
InChI
InChI=1S/C9H12N2O/c10-6-7-11-9(12)8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H,11,12)
InChIKey
NHWKHNPRDPAXLM-UHFFFAOYSA-N
Canonic Smiles
NCCNC(=O)c1ccccc1
Isomeric Smiles
C(=O)(c1ccccc1)NCCN
Calculated Properties
JChem
Acid pKa
14.9916
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.6911604
LogD (pH = 7.4)
-1.497207
Log P
0.25057837
Molar Refractivity
47.9829
Polarizability
18.367207
Polar Surface Area
55.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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