Molecule

ID:35552

General Information
Structure
Molecular Formula
C₁₃H₂₀ClN₃
Molecular Mass
253.771
Exact Mass
253.13457534
Charge
0
InChI
InChI=1S/C13H20ClN3/c14-12-3-1-4-13(11-12)17-9-7-16(8-10-17)6-2-5-15/h1,3-4,11H,2,5-10,15H2
InChIKey
ZPNZUPSDZRZGKY-UHFFFAOYSA-N
Canonic Smiles
NCCCN1CCN(CC1)c1cccc(c1)Cl
Isomeric Smiles
N1(c2cc(Cl)ccc2)CCN(CC1)CCCN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.018019
LogD (pH = 7.4)
-1.0393043
Log P
1.7954298
Molar Refractivity
74.1567
Polarizability
28.545574
Polar Surface Area
32.5
Rotatable Bonds
4
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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