Molecule

ID:48328

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₄O
Molecular Mass
192.21778
Exact Mass
192.10111102
Charge
0
InChI
InChI=1S/C9H12N4O/c10-7-1-2-8(12-5-7)13-4-3-11-9(14)6-13/h1-2,5H,3-4,6,10H2,(H,11,14)
InChIKey
IQOVLEIODCQKEV-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN(C1)c1ccc(cn1)N
Isomeric Smiles
N1(c2ncc(N)cc2)CC(=O)NCC1
Calculated Properties
JChem
Acid pKa
13.983976
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.7388217
LogD (pH = 7.4)
-0.736832
Log P
-0.64765936
Molar Refractivity
54.1781
Polarizability
19.579811
Polar Surface Area
71.25
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