Molecule

ID:72792

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₇FN₄O₃
Molecular Mass
426.4838832
Exact Mass
426.20671896
Charge
0
InChI
InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3/t19-/m0/s1
InChIKey
PMXMIIMHBWHSKN-IBGZPJMESA-N
Canonic Smiles
Fc1ccc2c(c1)onc2C1CCN(CC1)CCc1c(C)nc2n(c1=O)CCC[C@@H]2O
Isomeric Smiles
c1(c(c(=O)n2c(n1)[C@H](CCC2)O)CCN1CCC(CC1)c1c2c(on1)cc(cc2)F)C
Calculated Properties
JChem
Acid pKa
13.742356
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.3088015
LogD (pH = 7.4)
0.37811172
Log P
1.7565552
Molar Refractivity
116.0414
Polarizability
44.54549
Polar Surface Area
82.17
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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