Molecule

ID:1899

General Information
Structure
Molecular Formula
C₂₂H₂₃BrFN₃O
Molecular Mass
444.3399232
Exact Mass
443.10085259
Charge
0
InChI
InChI=1S/C22H23BrFN3O/c1-4-11-26(2)12-5-6-13-28-21-15-20-18(14-19(21)24)22(25-27(20)3)16-7-9-17(23)10-8-16/h4-10,14-15H,1,11-13H2,2-3H3/b6-5+
InChIKey
YDWPQZUWZDRRSE-AATRIKPKSA-N
Canonic Smiles
C=CCN(C/C=C/COc1cc2n(C)nc(c2cc1F)c1ccc(cc1)Br)C
Isomeric Smiles
C=CCN(C/C=C/COc1cc2n(nc(c2cc1F)c1ccc(cc1)Br)C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.560206
LogD (pH = 7.4)
4.300052
Log P
5.4839525
Molar Refractivity
127.8561
Polarizability
46.096428
Polar Surface Area
30.29
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.35
LOG S
-5.27
Solubility (Water)
2.41e-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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