Molecule
ID:100946
General Information
Molecular Formula
C₉H₉Cl₂F₂NO₂
Molecular Mass
272.0760664
Exact Mass
270.99784033
Charge
0
InChI
InChI=1S/C9H8ClF2NO2.ClH/c10-6-3-1-5(2-4-6)9(11,12)7(13)8(14)15;/h1-4,7H,13H2,(H,14,15);1H
InChIKey
SSZTVAMPFYYVAF-UHFFFAOYSA-N
Canonic Smiles
NC(C(c1ccc(cc1)Cl)(F)F)C(=O)O.Cl
Isomeric Smiles
O=C(C(C(c1ccc(cc1)Cl)(F)F)N)O.Cl
Calculated Properties
JChem
Acid pKa
1.5475364
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.15686148
LogD (pH = 7.4)
-0.69695735
Log P
-0.14246006
Molar Refractivity
49.8341
Polarizability
19.429443
Polar Surface Area
63.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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