Molecule

ID:72221

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
InChIKey
UJOYFRCOTPUKAK-UHFFFAOYSA-N
Canonic Smiles
NC(c1ccccc1)CC(=O)O
Isomeric Smiles
C(C(=O)O)C(c1ccccc1)N
Calculated Properties
JChem
LogD (pH = 7.4)
-1.39
LogD (pH = 5.5)
-1.40
Log P
-1.39
Rotatable Bonds
3
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.03
Polar Surface Area
63.32
Polarizability
17.26
Molar Refractivity
44.99
LOG S
-1.23
Data Source
Names and Identifiers
Registration numbers
Properties
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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