Molecule

ID:47723

General Information
Structure
Molecular Formula
C₁₀H₁₂FN₃O
Molecular Mass
209.2201832
Exact Mass
209.09644024
Charge
0
InChI
InChI=1S/C10H12FN3O/c11-7-1-2-9(8(12)5-7)14-4-3-13-10(15)6-14/h1-2,5H,3-4,6,12H2,(H,13,15)
InChIKey
BXSCQGRMLSIGBH-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN(C1)c1ccc(cc1N)F
Isomeric Smiles
N1(c2c(cc(cc2)F)N)CC(=O)NCC1
Calculated Properties
JChem
Acid pKa
13.437845
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.117444724
LogD (pH = 7.4)
0.11824688
Log P
0.11825747
Molar Refractivity
56.2379
Polarizability
20.178041
Polar Surface Area
58.36
Rotatable Bonds
1
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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