Molecule

ID:87750

General Information
Structure
Molecular Formula
C₁₀H₁₅ClN₂O
Molecular Mass
214.6919
Exact Mass
214.08729079
Charge
0
InChI
InChI=1S/C10H14N2O.ClH/c1-12(2)9-5-3-8(4-6-9)10(13)7-11;/h3-6H,7,11H2,1-2H3;1H
InChIKey
HFOJBHJZWUEQNE-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)c1ccc(cc1)N(C)C.Cl
Isomeric Smiles
O=C(c1ccc(cc1)N(C)C)CN.Cl
Calculated Properties
JChem
Acid pKa
18.746159
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.1406401
LogD (pH = 7.4)
0.42561105
Log P
0.71480733
Molar Refractivity
54.2491
Polarizability
20.411835
Polar Surface Area
46.33
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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