Molecule

ID:76027

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,10H,9H2,1H3
InChIKey
DMNGQQIFOZYIRA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(N)cc(c1)O
Isomeric Smiles
O(C(=O)c1cc(cc(c1)O)N)C
Calculated Properties
JChem
Acid pKa
9.437009
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.843831
LogD (pH = 7.4)
0.84028226
Log P
0.8442315
Molar Refractivity
44.7646
Polarizability
16.528982
Polar Surface Area
72.55
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