Molecule

ID:4512

General Information
Structure
Molecular Formula
C₂₂H₂₄FN₃O₂
Molecular Mass
381.4432632
Exact Mass
381.18525524
Charge
0
InChI
InChI=1S/C22H24FN3O2/c1-12-5-2-3-7-19(12)28-20-8-4-6-14(21(20)27)18-10-13-9-15(22(24)25)16(23)11-17(13)26-18/h4,6,8-12,19,26-27H,2-3,5,7H2,1H3,(H3,24,25)/t12-,19-/m0/s1
InChIKey
HUYQYLFFFNSAAX-BUXKBTBVSA-N
Canonic Smiles
C[C@H]1CCCC[C@@H]1Oc1cccc(c1O)c1[nH]c2c(c1)cc(c(c2)F)C(=N)N
Isomeric Smiles
c1(c(F)cc2c(c1)cc([nH]2)c1cccc(c1O)O[C@@H]1[C@H](CCCC1)C)C(=N)N
Calculated Properties
JChem
Acid pKa
9.779456
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
2.0192776
LogD (pH = 7.4)
2.7974892
Log P
4.013684
Molar Refractivity
117.977
Polarizability
43.268707
Polar Surface Area
95.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.33
LOG S
-5.24
Solubility (Water)
2.19e-03 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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