Molecule

ID:47632

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₂O
Molecular Mass
200.66532
Exact Mass
200.07164073
Charge
0
InChI
InChI=1S/C9H13ClN2O/c1-12(4-5-13)9-3-2-7(10)6-8(9)11/h2-3,6,13H,4-5,11H2,1H3
InChIKey
QALTZKOYNUIPLD-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1ccc(cc1N)Cl)C
Isomeric Smiles
c1(c(ccc(c1)Cl)N(CCO)C)N
Calculated Properties
JChem
Acid pKa
15.579746
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.16405
LogD (pH = 7.4)
1.1662779
Log P
1.1663064
Molar Refractivity
56.2841
Polarizability
20.620934
Polar Surface Area
49.49
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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