Molecule

ID:34737

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃ClN₂O
Molecular Mass
188.65462
Exact Mass
188.07164073
Charge
0
InChI
InChI=1S/C8H12N2O.ClH/c1-2-11-8-6-4-3-5-7(8)10-9;/h3-6,10H,2,9H2,1H3;1H
InChIKey
MOMLIESUALCWTB-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1NN.Cl
Isomeric Smiles
c1(c(OCC)cccc1)NN.Cl
Calculated Properties
JChem
Acid pKa
19.365124
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4769255
LogD (pH = 7.4)
1.5628124
Log P
1.5640252
Molar Refractivity
46.9765
Polarizability
17.250408
Polar Surface Area
47.28
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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