Molecule

ID:47291

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₂O
Molecular Mass
200.66532
Exact Mass
200.07164073
Charge
0
InChI
InChI=1S/C9H12N2O.ClH/c1-2-8(6-10-4-1)12-9-3-5-11-7-9;/h1-2,4,6,9,11H,3,5,7H2;1H
InChIKey
LHDDKSUOMSFDRU-UHFFFAOYSA-N
Canonic Smiles
C1NCC(C1)Oc1cccnc1.Cl
Isomeric Smiles
N1CCC(Oc2cnccc2)C1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.1051915
LogD (pH = 7.4)
-2.5285418
Log P
0.18170057
Molar Refractivity
45.6553
Polarizability
18.268562
Polar Surface Area
34.15
Rotatable Bonds
2
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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