Molecule

ID:43574

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇ClN₄O₃
Molecular Mass
348.78418
Exact Mass
348.0989181
Charge
0
InChI
InChI=1S/C16H17ClN4O3/c17-14-13(10-18-19-15(14)22)20-6-8-21(9-7-20)16(23)24-11-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H,19,22)
InChIKey
LNTJVCKNMXWBEK-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)c1cn[nH]c(=O)c1Cl)OCc1ccccc1
Isomeric Smiles
c1(c(N2CCN(C(=O)OCc3ccccc3)CC2)cn[nH]c1=O)Cl
Calculated Properties
JChem
Acid pKa
9.042088
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4571011
LogD (pH = 7.4)
1.4485517
Log P
1.4572141
Molar Refractivity
91.0039
Polarizability
33.944782
Polar Surface Area
74.24
Rotatable Bonds
4
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