Molecule

ID:48547

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇ClN₂O
Molecular Mass
252.73988
Exact Mass
252.10294085
Charge
0
InChI
InChI=1S/C13H17ClN2O/c1-16(10-6-3-2-4-7-10)13(17)11-8-5-9-15-12(11)14/h5,8-10H,2-4,6-7H2,1H3
InChIKey
BBHSAZSTYGSQAU-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)c1cccnc1Cl)C1CCCCC1
Isomeric Smiles
C(=O)(c1c(nccc1)Cl)N(C1CCCCC1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6770568
LogD (pH = 7.4)
2.6770582
Log P
2.6770582
Molar Refractivity
69.6532
Polarizability
26.383669
Polar Surface Area
33.2
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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