Molecule

ID:62338

General Information
Structure
Molecular Formula
C₁₂H₂₁ClN₄O
Molecular Mass
272.77434
Exact Mass
272.14038899
Charge
0
InChI
InChI=1S/C12H20N4O.ClH/c1-2-16-8-5-11(15-16)14-12(17)9-10-3-6-13-7-4-10;/h5,8,10,13H,2-4,6-7,9H2,1H3,(H,14,15,17);1H
InChIKey
KOLWKCVTSBXTEZ-UHFFFAOYSA-N
Canonic Smiles
CCn1ccc(n1)NC(=O)CC1CCNCC1.Cl
Isomeric Smiles
n1c(ccn1CC)NC(=O)CC1CCNCC1.Cl
Calculated Properties
JChem
Acid pKa
11.628278
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.339128
LogD (pH = 7.4)
-1.6732383
Log P
0.7471883
Molar Refractivity
79.8932
Polarizability
25.630676
Polar Surface Area
58.95
Rotatable Bonds
4
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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