Molecule

ID:62396

General Information
Structure
Molecular Formula
C₁₆H₂₄ClN₃O
Molecular Mass
309.83426
Exact Mass
309.16079008
Charge
0
InChI
InChI=1S/C16H23N3O.ClH/c20-16(19-14-5-1-2-6-14)13-7-8-15(18-11-13)12-4-3-9-17-10-12;/h7-8,11-12,14,17H,1-6,9-10H2,(H,19,20);1H
InChIKey
NPOYNXCTOAEKTJ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(nc1)C1CCCNC1)NC1CCCC1.Cl
Isomeric Smiles
C(=O)(c1cnc(C2CNCCC2)cc1)NC1CCCC1.Cl
Calculated Properties
JChem
Acid pKa
14.161618
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.620104
LogD (pH = 7.4)
-0.667658
Log P
1.5754471
Molar Refractivity
79.1585
Polarizability
30.667599
Polar Surface Area
54.02
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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