Molecule
ID:123507
General Information
Molecular Formula
C₉H₉ClN₄O
Molecular Mass
224.64696
Exact Mass
224.04648861
Charge
0
InChI
InChI=1S/C9H9ClN4O/c10-8-3-1-7(2-4-8)9-11-13-14(12-9)5-6-15/h1-4,15H,5-6H2
InChIKey
IHOMCLNYBYFARY-UHFFFAOYSA-N
Canonic Smiles
OCCn1nnc(n1)c1ccc(cc1)Cl
Isomeric Smiles
n1c(nnn1CCO)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
15.308346
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.0604463
LogD (pH = 7.4)
2.0604463
Log P
2.0604463
Molar Refractivity
79.7333
Polarizability
21.797653
Polar Surface Area
63.83
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
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
Loading...
Bioactivity
Loading...