Molecule

ID:55751

General Information
Structure
Molecular Formula
C₁₃H₂₇Cl₂N₃O₂
Molecular Mass
328.27838
Exact Mass
327.14803248
Charge
0
InChI
InChI=1S/C13H25N3O2.2ClH/c1-13(2,3)18-12(17)16-7-4-11(10-16)15-8-5-14-6-9-15;;/h11,14H,4-10H2,1-3H3;2*1H
InChIKey
NSEJSVDQFNSBTO-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(C1)N1CCNCC1)OC(C)(C)C.Cl.Cl
Isomeric Smiles
N1(CC(CC1)N1CCNCC1)C(=O)OC(C)(C)C.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.6284556
LogD (pH = 7.4)
-1.3043158
Log P
0.5212326
Molar Refractivity
71.0296
Polarizability
28.173874
Polar Surface Area
44.81
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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