Molecule

ID:55170

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃ClN₂O₂
Molecular Mass
204.65402
Exact Mass
204.06655535
Charge
0
InChI
InChI=1S/C8H12N2O2.ClH/c1-10(2)8(11)7-4-3-6(5-9)12-7;/h3-4H,5,9H2,1-2H3;1H
InChIKey
FUHBMPGZALFRNB-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(o1)C(=O)N(C)C.Cl
Isomeric Smiles
o1c(ccc1C(=O)N(C)C)CN.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.7510216
LogD (pH = 7.4)
-1.0870109
Log P
-0.6227456
Molar Refractivity
45.6716
Polarizability
17.107573
Polar Surface Area
59.47
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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