Molecule

ID:23382

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O
Molecular Mass
164.20438
Exact Mass
164.09496301
Charge
0
InChI
InChI=1S/C9H12N2O/c1-2-11-9(12)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3,(H,11,12)
InChIKey
QZANFTCIVRHFRG-UHFFFAOYSA-N
Canonic Smiles
CCNC(=O)c1cccc(c1)N
Isomeric Smiles
C(=O)(c1cc(N)ccc1)NCC
Calculated Properties
JChem
Acid pKa
15.153764
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.5728415
LogD (pH = 7.4)
0.5754113
Log P
0.57544416
Molar Refractivity
49.4821
Polarizability
17.981066
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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