Molecule

ID:57482

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀ClN₃O
Molecular Mass
187.6268
Exact Mass
187.05123964
Charge
0
InChI
InChI=1S/C7H10ClN3O/c1-4(2)12-6-3-5(8)10-7(9)11-6/h3-4H,1-2H3,(H2,9,10,11)
InChIKey
ARASNEQOASNLGD-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1cc(Cl)nc(n1)N)C
Isomeric Smiles
n1c(nc(cc1OC(C)C)Cl)N
Calculated Properties
JChem
Acid pKa
15.739262
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9330404
LogD (pH = 7.4)
1.9339747
Log P
1.9339867
Molar Refractivity
49.1789
Polarizability
17.88909
Polar Surface Area
61.03
Rotatable Bonds
2
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