Molecule

ID:102325

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BrN₅O₅
Molecular Mass
362.13678
Exact Mass
361.00218051
Charge
0
InChI
InChI=1S/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)
InChIKey
ASUCSHXLTWZYBA-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(C(C1O)O)n1c(Br)nc2c1nc(N)nc2O
Isomeric Smiles
Nc1nc2c(nc(Br)n2C2OC(CO)C(O)C2O)c(O)n1
Calculated Properties
JChem
Acid pKa
11.384582
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-0.65249074
LogD (pH = 7.4)
-0.6516983
Log P
-0.65167606
Molar Refractivity
72.7473
Polarizability
28.381113
Polar Surface Area
159.77
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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