Molecule

ID:61414

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO
Molecular Mass
137.17904
Exact Mass
137.08406398
Charge
0
InChI
InChI=1S/C8H11NO/c1-6-4-7(5-10)2-3-8(6)9/h2-4,10H,5,9H2,1H3
InChIKey
LHNQRSHWDUNLFJ-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(c(c1)C)N
Isomeric Smiles
Nc1c(cc(cc1)CO)C
Calculated Properties
JChem
Acid pKa
15.188423
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.8687201
LogD (pH = 7.4)
0.89011174
Log P
0.89039147
Molar Refractivity
42.6155
Polarizability
15.688309
Polar Surface Area
46.25
Rotatable Bonds
1
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