Molecule

ID:3680

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂FN₅O₂
Molecular Mass
359.3979832
Exact Mass
359.17575319
Charge
0
InChI
InChI=1S/C18H22FN5O2/c1-4-5-8-24-14(21-15-16(20)22-18(19)23-17(15)24)10-11-9-12(25-2)6-7-13(11)26-3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,22,23)
InChIKey
PASRTKOWXJDFFV-UHFFFAOYSA-N
Canonic Smiles
CCCCn1c(Cc2cc(OC)ccc2OC)nc2c1nc(F)nc2N
Isomeric Smiles
COc1ccc(OC)cc1Cc1nc2c(N)nc(nc2n1CCCC)F
Calculated Properties
JChem
Acid pKa
17.673368
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
3.172683
LogD (pH = 7.4)
3.278046
Log P
3.2795854
Molar Refractivity
98.3222
Polarizability
36.705505
Polar Surface Area
88.08
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.66
LOG S
-3.97
Solubility (Water)
3.83e-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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