Molecule

ID:89014

General Information
Structure
Molecular Formula
C₁₀H₁₂N₂O
Molecular Mass
176.21508
Exact Mass
176.09496301
Charge
0
InChI
InChI=1S/C10H12N2O/c1-7-6-11-10(12-7)8-2-4-9(13)5-3-8/h2-5,7,13H,6H2,1H3,(H,11,12)
InChIKey
PMBQYJGSKZZJKC-UHFFFAOYSA-N
Canonic Smiles
CC1CNC(=N1)c1ccc(cc1)O
Isomeric Smiles
N1=C(c2ccc(cc2)O)NCC1C
Calculated Properties
JChem
Acid pKa
7.8417683
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.8896924
LogD (pH = 7.4)
0.4396307
Log P
0.9662947
Molar Refractivity
51.4176
Polarizability
19.41641
Polar Surface Area
44.62
Rotatable Bonds
1
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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