Molecule

ID:62668

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₇Cl₂N₃O₂
Molecular Mass
364.31048
Exact Mass
363.14803248
Charge
0
InChI
InChI=1S/C16H25N3O2.2ClH/c1-11(2)19-8-4-5-13(10-19)16-17-12(3)9-14(18-16)6-7-15(20)21;;/h9,11,13H,4-8,10H2,1-3H3,(H,20,21);2*1H
InChIKey
GHWNOKRDPVMWAQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1cc(C)nc(n1)C1CCCN(C1)C(C)C.Cl.Cl
Isomeric Smiles
c1(nc(cc(n1)C)CCC(=O)O)C1CN(C(C)C)CCC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
3.6089442
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.8488891
LogD (pH = 7.4)
-0.86581576
Log P
-0.8464506
Molar Refractivity
82.1627
Polarizability
31.79247
Polar Surface Area
66.32
Rotatable Bonds
5
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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