Molecule

ID:100802

General Information
Structure
Molecular Formula
C₁₀H₁₀FN₃O
Molecular Mass
207.2043032
Exact Mass
207.08079018
Charge
0
InChI
InChI=1S/C10H10FN3O/c11-7-1-2-9-8(4-7)6(5-13-9)3-10(15)14-12/h1-2,4-5,13H,3,12H2,(H,14,15)
InChIKey
GIGQJHIWMBOAKS-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)Cc1c[nH]c2c1cc(F)cc2
Isomeric Smiles
[nH]1c2ccc(cc2c(c1)CC(=O)NN)F
Calculated Properties
JChem
Acid pKa
12.126508
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
0.7472668
LogD (pH = 7.4)
0.7490099
Log P
0.7490397
Molar Refractivity
54.9748
Polarizability
21.499557
Polar Surface Area
70.91
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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