Molecule

ID:5237

General Information
Structure
Molecular Formula
C₁₈H₁₅BrN₅+
Molecular Mass
381.2492
Exact Mass
380.05108251
Charge
1
InChI
InChI=1S/C18H14BrN5/c19-15-3-1-2-14(10-15)16-11-18(24-17(23-16)6-9-22-24)21-12-13-4-7-20-8-5-13/h1-11H,12H2,(H,21,22,23)/p+1
InChIKey
WSIQKQLAGWVKSL-UHFFFAOYSA-O
Canonic Smiles
Brc1cccc(c1)c1cc(NCc2ccncc2)[n+]2c(n1)cc[nH]2
Isomeric Smiles
Brc1cc(ccc1)c1cc([n+]2[nH]ccc2n1)NCc1ccncc1
Calculated Properties
JChem
Acid pKa
9.149591
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.54065526
LogD (pH = 7.4)
0.70706093
Log P
0.64950293
Molar Refractivity
118.7067
Polarizability
37.937466
Polar Surface Area
57.7
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.06
LOG S
-5.44
Solubility (Water)
1.51e-03 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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