Molecule
ID:79050
General Information
Molecular Formula
C₈H₁₁ClN₄
Molecular Mass
198.65274
Exact Mass
198.06722405
Charge
0
InChI
InChI=1S/C8H11ClN4/c1-6(13(2)3)10-8-5-4-7(9)11-12-8/h4-5H,1-3H3
InChIKey
NHXNBGBJOOYSEA-UHFFFAOYSA-N
Canonic Smiles
CN(/C(=N/c1ccc(nn1)Cl)/C)C
Isomeric Smiles
N(=C(\N(C)C)/C)/c1ccc(nn1)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.77807534
LogD (pH = 7.4)
0.4249771
Log P
0.84945935
Molar Refractivity
57.2889
Polarizability
19.73917
Polar Surface Area
41.38
Rotatable Bonds
1
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...