Molecule

ID:81192

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇ClN₂O
Molecular Mass
216.70778
Exact Mass
216.10294085
Charge
0
InChI
InChI=1S/C10H17ClN2O/c1-6-7(8(14)10(2,3)4)9(11)13(5)12-6/h8,14H,1-5H3
InChIKey
XRIVZVDONZHQSW-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1C(C(C)(C)C)O)Cl)C
Isomeric Smiles
n1c(c(c(n1C)Cl)C(C(C)(C)C)O)C
Calculated Properties
JChem
Acid pKa
13.534966
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.76605
LogD (pH = 7.4)
1.7662498
Log P
1.7662528
Molar Refractivity
68.9872
Polarizability
22.408655
Polar Surface Area
38.05
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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