Molecule

ID:4650

General Information
Structure
Molecular Formula
C₂₂H₁₆F₂N₄O₃
Molecular Mass
422.3842464
Exact Mass
422.11904683
Charge
0
InChI
InChI=1S/C22H16F2N4O3/c23-14-3-1-13(2-4-14)11-20(29)28-22(30)27-15-5-6-19(17(24)12-15)31-18-8-10-26-21-16(18)7-9-25-21/h1-10,12H,11H2,(H,25,26)(H2,27,28,29,30)
InChIKey
BMPOCDJEXAXXEZ-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(c(c1)F)Oc1ccnc2c1cc[nH]2)NC(=O)Cc1ccc(cc1)F
Isomeric Smiles
Fc1ccc(cc1)CC(=O)NC(=O)Nc1cc(F)c(cc1)Oc1ccnc2c1cc[nH]2
Calculated Properties
JChem
Acid pKa
10.632873
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
3.6226022
LogD (pH = 7.4)
3.7327008
Log P
3.7346015
Molar Refractivity
109.4413
Polarizability
41.210182
Polar Surface Area
96.11
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.99
LOG S
-5.3
Solubility (Water)
2.10e-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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