Molecule

ID:6144

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄FN₅
Molecular Mass
319.3356632
Exact Mass
319.12332369
Charge
0
InChI
InChI=1S/C18H14FN5/c19-15-4-2-1-3-14(15)16-11-18(24-17(23-16)7-10-22-24)21-12-13-5-8-20-9-6-13/h1-11,21H,12H2
InChIKey
ZAIYYXVHGBMLEC-UHFFFAOYSA-N
Canonic Smiles
Fc1ccccc1c1cc(NCc2ccncc2)n2c(n1)ccn2
Isomeric Smiles
c1c2n(nc1)c(cc(n2)c1ccccc1F)NCc1ccncc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.787883
LogD (pH = 7.4)
2.8959982
Log P
2.89762
Molar Refractivity
100.657
Polarizability
34.66009
Polar Surface Area
55.11
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.25
LOG S
-4.26
Solubility (Water)
1.77e-02 g/l
Provided by Chembridge
H Acceptors
3
H Donor
1
Log P
3.03
LOG S
-2.82
Polar Surface Area
55.11
Rotatable Bonds
4
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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