Molecule

ID:6148

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₇F₂N₇
Molecular Mass
381.3819864
Exact Mass
381.15135002
Charge
0
InChI
InChI=1S/C19H17F2N7/c1-2-12-10-26-28-16(23-7-11-8-24-19(22)25-9-11)6-15(27-18(12)28)17-13(20)4-3-5-14(17)21/h3-6,8-10,23H,2,7H2,1H3,(H2,22,24,25)
InChIKey
HQPVGVSQPQVZLD-UHFFFAOYSA-N
Canonic Smiles
CCc1cnn2c1nc(cc2NCc1cnc(nc1)N)c1c(F)cccc1F
Isomeric Smiles
c1(c2n(nc1)c(cc(n2)c1c(cccc1F)F)NCc1cnc(nc1)N)CC
Calculated Properties
JChem
Acid pKa
16.58035
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
3.139884
LogD (pH = 7.4)
3.1423032
Log P
3.1423342
Molar Refractivity
113.9832
Polarizability
38.213844
Polar Surface Area
94.02
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.11
LOG S
-4.24
Solubility (Water)
2.18e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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