Molecule

ID:2279

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁ClFN₅O₃
Molecular Mass
433.8638432
Exact Mass
433.13169546
Charge
0
InChI
InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)
InChIKey
KCIOVTSUEXGUFJ-UHFFFAOYSA-N
Canonic Smiles
C#CCCCn1c(Cc2cc(OC)c(c(c2Cl)OC)OC)nc2c1nc(F)nc2N
Isomeric Smiles
Clc1c(OC)c(OC)c(OC)cc1Cc1nc2c(N)nc(nc2n1CCCC#C)F
Calculated Properties
JChem
Acid pKa
17.674181
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
3.2532063
LogD (pH = 7.4)
3.3617795
Log P
3.3633728
Molar Refractivity
112.6528
Polarizability
41.940125
Polar Surface Area
97.31
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.86
LOG S
-4.34
Solubility (Water)
2.00e-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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