Molecule

ID:41876

General Information
Structure
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)
InChIKey
RZRRCPHBUKHOEY-UHFFFAOYSA-N
Canonic Smiles
NC(c1ccc(cc1)C)C(=O)O
Isomeric Smiles
C(=O)(C(c1ccc(cc1)C)N)O
Calculated Properties
JChem
Acid pKa
2.3615022
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.95828325
LogD (pH = 7.4)
-0.9711429
Log P
-0.95847154
Molar Refractivity
45.4025
Polarizability
17.806835
Polar Surface Area
63.32
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation