Molecule

ID:37809

General Information
Structure
Molecular Formula
C₁₃H₂₁ClN₄O
Molecular Mass
284.78504
Exact Mass
284.14038899
Charge
0
InChI
InChI=1S/C13H20N4O.ClH/c1-16-11-5-6-14-9-10(11)12(15-16)13(18)17-7-3-2-4-8-17;/h14H,2-9H2,1H3;1H
InChIKey
KQOZREJNPZBSBK-UHFFFAOYSA-N
Canonic Smiles
O=C(c1nn(c2c1CNCC2)C)N1CCCCC1.Cl
Isomeric Smiles
C1CNCc2c1n(nc2C(=O)N1CCCCC1)C.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.471044
LogD (pH = 7.4)
-0.7604821
Log P
0.22485176
Molar Refractivity
82.1487
Polarizability
26.46951
Polar Surface Area
50.16
Rotatable Bonds
1
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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