Molecule

ID:21939

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O
Molecular Mass
164.20438
Exact Mass
164.09496301
Charge
0
InChI
InChI=1S/C9H12N2O/c1-2-9(12)11-8-5-3-4-7(10)6-8/h3-6H,2,10H2,1H3,(H,11,12)
InChIKey
VGDKCRMZIWPMPW-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)Nc1cccc(c1)N
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1)CC
Calculated Properties
JChem
Acid pKa
14.141014
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.0685104
LogD (pH = 7.4)
1.0823861
Log P
1.082566
Molar Refractivity
50.2483
Polarizability
18.187248
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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