Molecule

ID:68646

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃ClN₂O
Molecular Mass
188.65462
Exact Mass
188.07164073
Charge
0
InChI
InChI=1S/C8H12N2O.ClH/c1-11-8-4-2-7(3-5-8)6-10-9;/h2-5,10H,6,9H2,1H3;1H
InChIKey
NWIAETGHZKYGAD-UHFFFAOYSA-N
Canonic Smiles
NNCc1ccc(cc1)OC.Cl
Isomeric Smiles
N(N)Cc1ccc(cc1)OC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.54307234
LogD (pH = 7.4)
0.7532759
Log P
0.7566876
Molar Refractivity
55.9715
Polarizability
17.539074
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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