Molecule

ID:100705

General Information
Structure
Molecular Formula
C₈H₁₁ClF₂N₂O
Molecular Mass
224.6355464
Exact Mass
224.0527971
Charge
0
InChI
InChI=1S/C8H10F2N2O.ClH/c9-8(10)13-7-3-1-6(2-4-7)5-12-11;/h1-4,8,12H,5,11H2;1H
InChIKey
SJUQCIAEKVVFAN-UHFFFAOYSA-N
Canonic Smiles
NNCc1ccc(cc1)OC(F)F.Cl
Isomeric Smiles
N(Cc1ccc(cc1)OC(F)F)N.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4790113
LogD (pH = 7.4)
1.6801699
Log P
1.6834458
Molar Refractivity
55.9804
Polarizability
17.03927
Polar Surface Area
47.28
Rotatable Bonds
4
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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