Molecule

ID:27316

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇ClFN₃O
Molecular Mass
285.7449832
Exact Mass
285.10441808
Charge
0
InChI
InChI=1S/C13H17ClFN3O/c14-12-7-11(15)2-1-10(12)8-18-5-3-9(4-6-18)13(19)17-16/h1-2,7,9H,3-6,8,16H2,(H,17,19)
InChIKey
NFDMIZYZTQEQAS-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C1CCN(CC1)Cc1ccc(cc1Cl)F
Isomeric Smiles
c1(c(cc(cc1)F)Cl)CN1CCC(C(=O)NN)CC1
Calculated Properties
JChem
Acid pKa
11.866806
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.2191895
LogD (pH = 7.4)
1.3532808
Log P
1.6310816
Molar Refractivity
74.3101
Polarizability
28.231695
Polar Surface Area
58.36
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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