Molecule

ID:16142

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O₂
Molecular Mass
155.15456
Exact Mass
155.06947654
Charge
0
InChI
InChI=1S/C6H9N3O2/c10-6(11)2-1-3-9-5-7-4-8-9/h4-5H,1-3H2,(H,10,11)
InChIKey
CHXJINAQOAKBSQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCn1cncn1
Isomeric Smiles
n1cnn(c1)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7487051
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.0839796
LogD (pH = 7.4)
-3.588318
Log P
-0.45661202
Molar Refractivity
49.6745
Polarizability
14.244405
Polar Surface Area
68.01
Rotatable Bonds
4
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