Molecule

ID:37511

General Information
Structure
Molecular Formula
C₁₂H₁₄ClF₄NO
Molecular Mass
299.6922728
Exact Mass
299.07000463
Charge
0
InChI
InChI=1S/C12H13F4NO.ClH/c13-11-3-8(12(14,15)16)1-2-9(11)10-5-17-4-7(10)6-18;/h1-3,7,10,17-18H,4-6H2;1H/t7-,10+;/m0./s1
InChIKey
VAXYDZXJNQQSTB-XQRIHRDZSA-N
Canonic Smiles
OC[C@@H]1CNC[C@H]1c1ccc(cc1F)C(F)(F)F.Cl
Isomeric Smiles
C1[C@H]([C@@H](CN1)CO)c1c(cc(cc1)C(F)(F)F)F.Cl
Calculated Properties
JChem
Acid pKa
15.40957
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.5293272
LogD (pH = 7.4)
-1.0686482
Log P
1.7020972
Molar Refractivity
59.2926
Polarizability
21.803785
Polar Surface Area
32.26
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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