Molecule

ID:77102

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO
Molecular Mass
151.20562
Exact Mass
151.09971404
Charge
0
InChI
InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3
InChIKey
ZCTYHONEGJTYQV-UHFFFAOYSA-N
Canonic Smiles
CNCC(c1ccccc1)O
Isomeric Smiles
OC(c1ccccc1)CNC
Calculated Properties
JChem
LogD (pH = 7.4)
-1.11
LogD (pH = 5.5)
-2.26
Log P
0.90
Rotatable Bonds
3
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.43
Polar Surface Area
32.26
Polarizability
17.26
Molar Refractivity
45.27
LOG S
-0.80
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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