Molecule

ID:3389

General Information
Structure
Molecular Formula
C₂₀H₂₀FN₃O₄
Molecular Mass
385.3889032
Exact Mass
385.14378436
Charge
0
InChI
InChI=1S/C20H20FN3O4/c1-10(25)19(22)16(26)6-3-11-13(21)4-5-14-18(11)12(20(27)24-14)9-15-17(28-2)7-8-23-15/h4-5,7-10,16,19,23,25-26H,22H2,1-2H3,(H,24,27)/b12-9-/t10-,16-,19+/m1/s1
InChIKey
RAKYKJWUUUKCCW-MPLBGYFPSA-N
Canonic Smiles
COc1cc[nH]c1/C=C/1\C(=O)Nc2c1c(C#C[C@H]([C@H]([C@H](O)C)N)O)c(cc2)F
Isomeric Smiles
Fc1c(C#C[C@@H](O)[C@@H](N)[C@H](O)C)c2c(NC(=O)/C/2=C\c2c(OC)cc[nH]2)cc1
Calculated Properties
JChem
Acid pKa
11.319682
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
-1.873055
LogD (pH = 7.4)
-0.49746713
Log P
1.0056636
Molar Refractivity
101.4963
Polarizability
38.46176
Polar Surface Area
120.6
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.33
LOG S
-4.28
Solubility (Water)
2.01e-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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