Molecule

ID:89006

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O
Molecular Mass
162.1885
Exact Mass
162.07931295
Charge
0
InChI
InChI=1S/C9H10N2O/c12-8-3-1-7(2-4-8)9-10-5-6-11-9/h1-4,12H,5-6H2,(H,10,11)
InChIKey
NPDVQVNFWYFKNU-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)C1=NCCN1
Isomeric Smiles
N1=C(c2ccc(cc2)O)NCC1
Calculated Properties
JChem
Acid pKa
7.8491793
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.3105506
LogD (pH = 7.4)
0.013096813
Log P
0.54976183
Molar Refractivity
46.9988
Polarizability
17.575323
Polar Surface Area
44.62
Rotatable Bonds
1
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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