Molecule

ID:1344

General Information
Structure
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Molecular Formula
C₉H₁₁NO
Molecular Mass
149.18974
Exact Mass
149.08406398
Charge
0
InChI
InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1
InChIKey
PUAQLLVFLMYYJJ-ZETCQYMHSA-N
Canonic Smiles
C[C@@H](C(=O)c1ccccc1)N
Isomeric Smiles
O=C([C@@H](N)C)c1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
1.00
LogD (pH = 5.5)
-0.42
Log P
1.18
Rotatable Bonds
2
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
7.10
Polar Surface Area
43.09
Polarizability
16.34
Molar Refractivity
44.31
LOG S
-2.04
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
No Data Available
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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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