Molecule

ID:114028

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₂
Molecular Mass
178.1879
Exact Mass
178.07422757
Charge
0
InChI
InChI=1S/C9H10N2O2/c12-9(13)8-4-3-6-7(11-8)2-1-5-10-6/h3-4,10H,1-2,5H2,(H,12,13)
InChIKey
YIEWEOJZOIDGLZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(n1)CCCN2
Isomeric Smiles
n1c(C(=O)O)ccc2c1CCCN2
Calculated Properties
JChem
Acid pKa
1.418769
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3200378
LogD (pH = 7.4)
-2.4009633
Log P
-1.225655
Molar Refractivity
48.4659
Polarizability
17.65906
Polar Surface Area
62.22
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