Molecule

ID:51236

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₂O
Molecular Mass
200.66532
Exact Mass
200.07164073
Charge
0
InChI
InChI=1S/C9H12N2O.ClH/c10-9(11)6-3-7-1-4-8(12)5-2-7;/h1-2,4-5,12H,3,6H2,(H3,10,11);1H
InChIKey
XPEBDNUCZSZOCP-UHFFFAOYSA-N
Canonic Smiles
NC(=N)CCc1ccc(cc1)O.Cl
Isomeric Smiles
C(=N)(N)CCc1ccc(cc1)O.Cl
Calculated Properties
JChem
Acid pKa
10.276841
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.3997796
LogD (pH = 7.4)
-1.3415532
Log P
0.57188374
Molar Refractivity
58.3638
Polarizability
18.239174
Polar Surface Area
70.1
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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