Molecule

ID:5510

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁BrN₆O₂S
Molecular Mass
465.36734
Exact Mass
464.06300694
Charge
0
InChI
InChI=1S/C18H21BrN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
InChIKey
MWGWLDJLENCVRQ-UHFFFAOYSA-N
Canonic Smiles
CC(NCCCn1c(Sc2cc3OCOc3cc2Br)nc2c1ncnc2N)C
Isomeric Smiles
CC(C)NCCCn1c2ncnc(N)c2nc1Sc1cc2OCOc2cc1Br
Calculated Properties
JChem
Acid pKa
18.395761
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
0.086673975
LogD (pH = 7.4)
0.53500336
Log P
3.4265883
Molar Refractivity
113.8003
Polarizability
43.75097
Polar Surface Area
100.11
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.49
LOG S
-4.02
Solubility (Water)
4.43e-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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