Molecule

ID:38105

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂
Molecular Mass
180.20378
Exact Mass
180.08987763
Charge
0
InChI
InChI=1S/C9H12N2O2/c10-11-9(13)6-5-7-3-1-2-4-8(7)12/h1-4,12H,5-6,10H2,(H,11,13)
InChIKey
VOYZQISHSPGPFX-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CCc1ccccc1O
Isomeric Smiles
c1c(c(ccc1)O)CCC(=O)NN
Calculated Properties
JChem
Acid pKa
9.365674
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.64597005
LogD (pH = 7.4)
0.6439001
Log P
0.6485791
Molar Refractivity
50.2538
Polarizability
19.095297
Polar Surface Area
75.35
Rotatable Bonds
3
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