Molecule

ID:6257

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO
Molecular Mass
163.21632
Exact Mass
163.09971404
Charge
0
InChI
InChI=1S/C10H13NO/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-4,9-10,12H,5-6,11H2/t9-,10-/m0/s1
InChIKey
IIMSEFZOOYSTDO-UWVGGRQHSA-N
Canonic Smiles
N[C@H]1CCc2c([C@@H]1O)cccc2
Isomeric Smiles
O[C@H]1c2ccccc2CC[C@@H]1N
Calculated Properties
JChem
Acid pKa
13.888779
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.9670434
LogD (pH = 7.4)
-0.96913534
Log P
1.0129036
Molar Refractivity
48.0747
Polarizability
19.035189
Polar Surface Area
46.25
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.28
LOG S
-1.18
Solubility (Water)
1.08e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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