Molecule

ID:3971

General Information
Structure
Molecular Formula
C₁₀H₁₃NO
Molecular Mass
163.21632
Exact Mass
163.09971404
Charge
0
InChI
InChI=1S/C10H13NO/c1-9(11(2)8-12)10-6-4-3-5-7-10/h3-9H,1-2H3/t9-/m0/s1
InChIKey
YYPINKULTUCCJA-VIFPVBQESA-N
Canonic Smiles
O=CN([C@H](c1ccccc1)C)C
Isomeric Smiles
N(C=O)(C)[C@@H](C)c1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.5094129
LogD (pH = 7.4)
1.5094132
Log P
1.5094132
Molar Refractivity
48.8002
Polarizability
18.90341
Polar Surface Area
20.31
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.58
LOG S
-2.02
Solubility (Water)
1.56e+00 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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