Molecule

ID:6383

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrN₅O
Molecular Mass
312.16576
Exact Mass
311.03817209
Charge
0
InChI
InChI=1S/C11H14BrN5O/c12-9-5-14-11-8(4-15-16-11)10(9)17-1-2-18-7(3-13)6-17/h4-5,7H,1-3,6,13H2,(H,14,15,16)/t7-/m0/s1
InChIKey
BJUBFXSKTBULRW-ZETCQYMHSA-N
Canonic Smiles
NC[C@@H]1OCCN(C1)c1c(Br)cnc2c1cn[nH]2
Isomeric Smiles
Brc1cnc2[nH]ncc2c1N1C[C@@H](OCC1)CN
Calculated Properties
JChem
Acid pKa
9.98022
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.6138847
LogD (pH = 7.4)
-1.3470354
Log P
-0.04632049
Molar Refractivity
72.6147
Polarizability
27.767767
Polar Surface Area
80.06
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.75
LOG S
-2.73
Solubility (Water)
5.76e-01 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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