Molecule

ID:367

General Information
Structure
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Molecular Formula
C₁₁H₁₀BrN₅
Molecular Mass
292.1346
Exact Mass
291.01195735
Charge
0
InChI
InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)
InChIKey
XYLJNLCSTIOKRM-UHFFFAOYSA-N
Canonic Smiles
Brc1c(ccc2c1nccn2)NC1=NCCN1
Isomeric Smiles
Brc1c(NC2=NCCN2)ccc2nccnc12
Calculated Properties
JChem
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.8992662
LogD (pH = 7.4)
0.41908175
Log P
1.3715845
Molar Refractivity
68.4944
Polarizability
26.612398
Polar Surface Area
62.2
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.27
LOG S
-3.28
Solubility (Water)
1.54e-01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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