Molecule

ID:64590

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁ClN₂O
Molecular Mass
186.63874
Exact Mass
186.05599066
Charge
0
InChI
InChI=1S/C8H10N2O.ClH/c11-7-3-6-4-9-2-1-8(6)10-5-7;/h3,5,9,11H,1-2,4H2;1H
InChIKey
NLQFKDIAWPZSQQ-UHFFFAOYSA-N
Canonic Smiles
Oc1cc2CNCCc2nc1.Cl
Isomeric Smiles
n1c2c(cc(c1)O)CNCC2.Cl
Calculated Properties
JChem
Acid pKa
9.12178
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.6271653
LogD (pH = 7.4)
-0.9328083
Log P
-0.33244523
Molar Refractivity
41.8618
Polarizability
16.273705
Polar Surface Area
45.15
Rotatable Bonds
0
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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