Molecule

ID:50018

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClFN₄O
Molecular Mass
296.7278632
Exact Mass
296.08401699
Charge
0
InChI
InChI=1S/C13H13FN4O.ClH/c14-8-1-3-9(4-2-8)16-13(19)12-10-7-15-6-5-11(10)17-18-12;/h1-4,15H,5-7H2,(H,16,19)(H,17,18);1H
InChIKey
WYWOLZCHLKQZIJ-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)NC(=O)c1n[nH]c2c1CNCC2.Cl
Isomeric Smiles
c1(c2c([nH]n1)CCNC2)C(=O)Nc1ccc(F)cc1.Cl
Calculated Properties
JChem
Acid pKa
10.00725
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.5150027
LogD (pH = 7.4)
0.19261709
Log P
1.0575144
Molar Refractivity
71.6688
Polarizability
25.6974
Polar Surface Area
69.81
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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