Molecule

ID:31815

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClFN₃O
Molecular Mass
257.6918232
Exact Mass
257.07311795
Charge
0
InChI
InChI=1S/C11H12FN3O.ClH/c1-16-6-9-10(11(13)15-14-9)7-2-4-8(12)5-3-7;/h2-5H,6H2,1H3,(H3,13,14,15);1H
InChIKey
GRMPTGKERMSMJM-UHFFFAOYSA-N
Canonic Smiles
COCc1n[nH]c(c1c1ccc(cc1)F)N.Cl
Isomeric Smiles
c1(c([nH]nc1COC)N)c1ccc(cc1)F.Cl
Calculated Properties
JChem
Acid pKa
13.932747
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2844896
LogD (pH = 7.4)
1.2849646
Log P
1.2849708
Molar Refractivity
60.0966
Polarizability
23.239664
Polar Surface Area
63.93
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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