Molecule

ID:37437

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₂O
Molecular Mass
200.66532
Exact Mass
200.07164073
Charge
0
InChI
InChI=1S/C9H13ClN2O/c1-6-7(2)11-12(8(6)3)5-4-9(10)13/h4-5H2,1-3H3
InChIKey
FINHBVVXUQCUEN-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)CCn1nc(c(c1C)C)C
Isomeric Smiles
n1(c(c(c(n1)C)C)C)CCC(=O)Cl
Calculated Properties
JChem
Acid pKa
18.157034
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.4910879
LogD (pH = 7.4)
1.4937505
Log P
1.4937844
Molar Refractivity
64.3863
Polarizability
19.918827
Polar Surface Area
34.89
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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