Molecule

ID:55719

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃ClN₂O
Molecular Mass
212.67602
Exact Mass
212.07164073
Charge
0
InChI
InChI=1S/C10H12N2O.ClH/c1-2-6-4-3-5-7-8(11)10(13)12-9(6)7;/h3-5,8H,2,11H2,1H3,(H,12,13);1H
InChIKey
QSVNBPUFLQEIJD-UHFFFAOYSA-N
Canonic Smiles
CCc1cccc2c1NC(=O)C2N.Cl
Isomeric Smiles
N1C(=O)C(c2c1c(ccc2)CC)N.Cl
Calculated Properties
JChem
Acid pKa
12.750511
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.80219495
LogD (pH = 7.4)
0.82650363
Log P
1.208
Molar Refractivity
52.2228
Polarizability
19.603077
Polar Surface Area
55.12
Rotatable Bonds
1
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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