Molecule

ID:45474

General Information
Structure
Molecular Formula
C₁₀H₁₁ClN₂O
Molecular Mass
210.66014
Exact Mass
210.05599066
Charge
0
InChI
InChI=1S/C10H11ClN2O/c11-8-4-3-7(12)5-9(8)13-10(14)6-1-2-6/h3-6H,1-2,12H2,(H,13,14)
InChIKey
NOVUWCLIVVWLQI-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CC1)Nc1cc(N)ccc1Cl
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1Cl)C1CC1
Calculated Properties
JChem
Acid pKa
12.535909
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.7633927
LogD (pH = 7.4)
1.7658368
Log P
1.7658712
Molar Refractivity
57.8254
Polarizability
21.191208
Polar Surface Area
55.12
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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