Molecule

ID:6367

General Information
Structure
Molecular Formula
C₂₂H₂₄BrFN₄O₂
Molecular Mass
475.3539632
Exact Mass
474.10666625
Charge
0
InChI
InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)
InChIKey
UHTHHESEBZOYNR-UHFFFAOYSA-N
Canonic Smiles
COc1cc2c(cc1OCC1CCN(CC1)C)[nH]cn/c/2=N\c1ccc(cc1F)Br
Isomeric Smiles
C1CN(C)CCC1COc1cc2c(cc1OC)/c(=N/c1ccc(Br)cc1F)/nc[nH]2
Calculated Properties
JChem
Acid pKa
10.80756
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.6147532
LogD (pH = 7.4)
2.1510468
Log P
3.7855854
Molar Refractivity
122.4463
Polarizability
44.77198
Polar Surface Area
58.45
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.85
LOG S
-5.26
Solubility (Water)
2.61e-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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