Molecule

ID:48735

General Information
Structure
Molecular Formula
C₇H₁₇ClN₂O₂
Molecular Mass
196.67508
Exact Mass
196.09785547
Charge
0
InChI
InChI=1S/C7H16N2O2.ClH/c1-3-9(4-5-10)7(11)6(2)8;/h6,10H,3-5,8H2,1-2H3;1H
InChIKey
SHFOVEFTOTXXBH-UHFFFAOYSA-N
Canonic Smiles
OCCN(C(=O)C(N)C)CC.Cl
Isomeric Smiles
C(=O)(N(CCO)CC)C(N)C.Cl
Calculated Properties
JChem
Acid pKa
15.574196
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.9217105
LogD (pH = 7.4)
-2.2921324
Log P
-1.2715958
Molar Refractivity
43.1538
Polarizability
16.996344
Polar Surface Area
66.56
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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