Molecule

ID:116417

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClN₂O
Molecular Mass
210.66014
Exact Mass
210.05599066
Charge
0
InChI
InChI=1S/C10H11ClN2O/c11-7-1-3-9(4-2-7)13-6-8(12)5-10(13)14/h1-4,8H,5-6,12H2
InChIKey
ZVAQQYUVQZKQDJ-UHFFFAOYSA-N
Canonic Smiles
NC1CN(C(=O)C1)c1ccc(cc1)Cl
Isomeric Smiles
N1(C(=O)CC(C1)N)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
19.048826
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.0407972
LogD (pH = 7.4)
-0.7743778
Log P
0.8801919
Molar Refractivity
54.602
Polarizability
21.560423
Polar Surface Area
46.33
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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