Molecule

ID:38260

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁ClN₄O
Molecular Mass
272.77434
Exact Mass
272.14038899
Charge
0
InChI
InChI=1S/C12H20N4O.ClH/c17-12(9-11-1-3-13-4-2-11)15-6-8-16-7-5-14-10-16;/h5,7,10-11,13H,1-4,6,8-9H2,(H,15,17);1H
InChIKey
FFMVKICIUWNKGG-UHFFFAOYSA-N
Canonic Smiles
O=C(CC1CCNCC1)NCCn1cncc1.Cl
Isomeric Smiles
n1cn(cc1)CCNC(=O)CC1CCNCC1.Cl
Calculated Properties
JChem
Acid pKa
15.767338
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-4.3606257
LogD (pH = 7.4)
-3.2307062
Log P
-0.607506
Molar Refractivity
66.3098
Polarizability
25.725382
Polar Surface Area
58.95
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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