Molecule

ID:47770

General Information
Structure
Molecular Formula
C₁₁H₁₆N₂O
Molecular Mass
192.25754
Exact Mass
192.12626314
Charge
0
InChI
InChI=1S/C11H16N2O/c12-9-1-3-10(4-2-9)13-7-5-11(14)6-8-13/h1-4,11,14H,5-8,12H2
InChIKey
BJXPIIDUCADEKU-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(CC1)c1ccc(cc1)N
Isomeric Smiles
N1(c2ccc(N)cc2)CCC(CC1)O
Calculated Properties
JChem
Acid pKa
15.177862
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.65252244
LogD (pH = 7.4)
0.49043024
Log P
0.5704233
Molar Refractivity
58.9113
Polarizability
21.704063
Polar Surface Area
49.49
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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