Molecule

ID:124018

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₂O₂
Molecular Mass
216.66472
Exact Mass
216.06655535
Charge
0
InChI
InChI=1S/C9H12N2O2.ClH/c1-13-8-4-2-3-7(5-8)11-9(12)6-10;/h2-5H,6,10H2,1H3,(H,11,12);1H
InChIKey
UGPHBVVEQGHGBZ-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)Nc1cccc(c1)OC.Cl
Isomeric Smiles
C(=O)(Nc1cc(OC)ccc1)CN.Cl
Calculated Properties
JChem
Acid pKa
13.152522
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.2439013
LogD (pH = 7.4)
-0.5495025
Log P
0.12915507
Molar Refractivity
50.7439
Polarizability
19.25367
Polar Surface Area
64.35
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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