Molecule

ID:4059

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO
Molecular Mass
151.20562
Exact Mass
151.09971404
Charge
0
InChI
InChI=1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1
InChIKey
STVVMTBJNDTZBF-VIFPVBQESA-N
Canonic Smiles
OC[C@H](Cc1ccccc1)N
Isomeric Smiles
N[C@H](CO)Cc1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
-1.35
LogD (pH = 5.5)
-2.24
Log P
0.76
Rotatable Bonds
3
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.56
Polar Surface Area
46.25
Polarizability
17.02
Molar Refractivity
45.25
LOG S
-1.01
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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