Molecule

ID:280

General Information
Structure
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Molecular Formula
C₉H₁₃NO
Molecular Mass
151.20562
Exact Mass
151.09971404
Charge
0
InChI
InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m1/s1
InChIKey
DLNKOYKMWOXYQA-VXNVDRBHSA-N
Canonic Smiles
O[C@@H](c1ccccc1)[C@H](N)C
Isomeric Smiles
O[C@H]([C@H](N)C)c1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
-0.92
LogD (pH = 5.5)
-2.07
Log P
0.89
Rotatable Bonds
2
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.22
Polar Surface Area
46.25
Polarizability
17.00
Molar Refractivity
44.91
LOG S
-1.32
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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