Molecule

ID:124043

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆ClN₃O
Molecular Mass
229.70654
Exact Mass
229.09818983
Charge
0
InChI
InChI=1S/C10H16ClN3O/c1-8(2)15-7-3-6-12-10-5-4-9(11)13-14-10/h4-5,8H,3,6-7H2,1-2H3,(H,12,14)
InChIKey
ZKOYYUVQXXKJFN-UHFFFAOYSA-N
Canonic Smiles
CC(OCCCNc1ccc(nn1)Cl)C
Isomeric Smiles
n1nc(Cl)ccc1NCCCOC(C)C
Calculated Properties
JChem
Acid pKa
18.927626
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4533235
LogD (pH = 7.4)
1.4536244
Log P
1.4536282
Molar Refractivity
65.2141
Polarizability
23.39148
Polar Surface Area
47.04
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
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
Bioactivity
Navigation