Molecule
ID:62233
General Information
Molecular Formula
C₁₇H₂₆ClN₅O
Molecular Mass
351.87424
Exact Mass
351.18258816
Charge
0
InChI
InChI=1S/C17H25N5O.ClH/c1-11(2)21-8-6-12-15(10-21)19-16-9-14(20-22(16)17(12)23)13-5-3-4-7-18-13;/h9,11,13,18,23H,3-8,10H2,1-2H3;1H
InChIKey
XXDOUQIQVFERPR-UHFFFAOYSA-N
Canonic Smiles
CC(N1CCc2c(C1)nc1n(c2O)nc(c1)C1CCCCN1)C.Cl
Isomeric Smiles
n12c(nc3c(c1O)CCN(C3)C(C)C)cc(n2)C1NCCCC1.Cl
Calculated Properties
JChem
Acid pKa
8.818308
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.96375865
LogD (pH = 7.4)
0.9848078
Log P
1.5215669
Molar Refractivity
100.1184
Polarizability
34.76146
Polar Surface Area
65.69
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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...