Molecule

ID:80214

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BrN₅O₃
Molecular Mass
330.13798
Exact Mass
329.01235127
Charge
0
InChI
InChI=1S/C10H12BrN5O3/c11-10-15-7-8(12)13-3-14-9(7)16(10)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,13,14)/t4-,5+,6+/m1/s1
InChIKey
NJBIVXMQFIQOGE-SRQIZXRXSA-N
Canonic Smiles
OC[C@@H]1O[C@@H](C[C@H]1O)n1c(Br)nc2c1ncnc2N
Isomeric Smiles
n1([C@H]2O[C@@H](CO)[C@@H](C2)O)c(nc2c1ncnc2N)Br
Calculated Properties
JChem
Acid pKa
13.886681
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-0.14063254
LogD (pH = 7.4)
-0.12644285
Log P
-0.1262587
Molar Refractivity
69.3097
Polarizability
26.945408
Polar Surface Area
119.31
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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