Molecule

ID:30050

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃ClN₄O₂
Molecular Mass
208.64602
Exact Mass
208.07270336
Charge
0
InChI
InChI=1S/C6H12N4O2.ClH/c1-6(2,8)3-11-5-4(7)9-12-10-5;/h3,8H2,1-2H3,(H2,7,9);1H
InChIKey
BTOVZBFIDFRSDU-UHFFFAOYSA-N
Canonic Smiles
Nc1nonc1OCC(N)(C)C.Cl
Isomeric Smiles
c1(c(non1)N)OCC(N)(C)C.Cl
Calculated Properties
JChem
Acid pKa
11.966765
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.3435736
LogD (pH = 7.4)
-2.6141932
Log P
-0.33542317
Molar Refractivity
45.226
Polarizability
16.248447
Polar Surface Area
100.19
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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