Molecule

ID:123682

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O
Molecular Mass
164.20438
Exact Mass
164.09496301
Charge
0
InChI
InChI=1S/C9H12N2O/c1-11-9(12)6-7-3-2-4-8(10)5-7/h2-5H,6,10H2,1H3,(H,11,12)
InChIKey
MKEMWAFRDCOQKK-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)Cc1cccc(c1)N
Isomeric Smiles
C(=O)(Cc1cc(N)ccc1)NC
Calculated Properties
JChem
Acid pKa
16.182896
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.17204253
LogD (pH = 7.4)
0.19845414
Log P
0.1988016
Molar Refractivity
48.7849
Polarizability
18.196762
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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