Molecule

ID:48680

General Information
Structure
Molecular Formula
C₉H₁₃ClN₂O
Molecular Mass
200.66532
Exact Mass
200.07164073
Charge
0
InChI
InChI=1S/C9H13ClN2O/c1-2-12(6-7-13)9-5-3-4-8(10)11-9/h3-5,13H,2,6-7H2,1H3
InChIKey
FPVHIIYDMYHEED-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1cccc(n1)Cl)CC
Isomeric Smiles
n1c(N(CCO)CC)cccc1Cl
Calculated Properties
JChem
Acid pKa
15.576607
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9485732
LogD (pH = 7.4)
1.9489971
Log P
1.9490026
Molar Refractivity
55.5502
Polarizability
20.50309
Polar Surface Area
36.36
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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