Molecule

ID:97689

General Information
Structure
Molecular Formula
C₉H₁₃ClFN
Molecular Mass
189.6576232
Exact Mass
189.07205532
Charge
0
InChI
InChI=1S/C9H12FN.ClH/c1-2-9(11)7-3-5-8(10)6-4-7;/h3-6,9H,2,11H2,1H3;1H/t9-;/m0./s1
InChIKey
SNOAOHJQSMWUAH-FVGYRXGTSA-N
Canonic Smiles
CC[C@@H](c1ccc(cc1)F)N.Cl
Isomeric Smiles
N[C@H](c1ccc(cc1)F)CC.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.8241099
LogD (pH = 7.4)
-0.05283639
Log P
2.1808136
Molar Refractivity
43.6906
Polarizability
17.022024
Polar Surface Area
26.02
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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