Molecule

ID:48686

General Information
Structure
Molecular Formula
C₁₆H₁₈ClN₃
Molecular Mass
287.78722
Exact Mass
287.11892527
Charge
0
InChI
InChI=1S/C16H18ClN3/c17-15-7-4-8-16(18-15)20-11-9-19(10-12-20)13-14-5-2-1-3-6-14/h1-8H,9-13H2
InChIKey
DTLVTCSIZOCIED-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(n1)N1CCN(CC1)Cc1ccccc1
Isomeric Smiles
n1c(N2CCN(Cc3ccccc3)CC2)cccc1Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6061926
LogD (pH = 7.4)
3.3298264
Log P
3.8538892
Molar Refractivity
85.172
Polarizability
32.096554
Polar Surface Area
19.37
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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