Molecule

ID:3939

General Information
Structure
Molecular Formula
C₁₈H₁₉FN₆
Molecular Mass
338.3820632
Exact Mass
338.16552286
Charge
0
InChI
InChI=1S/C18H19FN6/c19-13-3-1-12(2-4-13)16-17(15-7-10-22-18(20)24-15)25(11-23-16)14-5-8-21-9-6-14/h1-4,7,10-11,14,21H,5-6,8-9H2,(H2,20,22,24)
InChIKey
VSPFURGQAYMVAN-UHFFFAOYSA-N
Canonic Smiles
Nc1nccc(n1)c1n(cnc1c1ccc(cc1)F)C1CCNCC1
Isomeric Smiles
C1CNCCC1n1cnc(c2ccc(cc2)F)c1c1ccnc(n1)N
Calculated Properties
JChem
Acid pKa
16.378748
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.5171407
LogD (pH = 7.4)
-0.83588886
Log P
1.7774142
Molar Refractivity
94.9989
Polarizability
37.97174
Polar Surface Area
81.65
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.89
LOG S
-3.34
Solubility (Water)
1.54e-01 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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