Molecule

ID:44590

General Information
Structure
Molecular Formula
C₁₆H₁₉ClN₄
Molecular Mass
302.80186
Exact Mass
302.12982431
Charge
0
InChI
InChI=1S/C16H19ClN4/c1-13-18-15(17)11-16(19-13)21-9-7-20(8-10-21)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3
InChIKey
IOKPDSNVJVSREP-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(nc(n1)C)N1CCN(CC1)Cc1ccccc1
Isomeric Smiles
c1(nc(nc(c1)Cl)C)N1CCN(Cc2ccccc2)CC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.7340997
LogD (pH = 7.4)
3.4023516
Log P
3.7942727
Molar Refractivity
88.6176
Polarizability
32.96809
Polar Surface Area
32.26
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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