Molecule

ID:5303

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃BrN₄O
Molecular Mass
369.21532
Exact Mass
368.02727306
Charge
0
InChI
InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
InChIKey
HTUBKQUPEREOGA-UHFFFAOYSA-N
Canonic Smiles
C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc1cccc(c1)Br
Isomeric Smiles
C=CC(=O)Nc1cc2c(cc1)ncnc2Nc1cc(ccc1)Br
Calculated Properties
JChem
Acid pKa
14.421423
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.2097673
LogD (pH = 7.4)
4.222043
Log P
4.222202
Molar Refractivity
94.7337
Polarizability
35.94168
Polar Surface Area
66.91
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.49
LOG S
-4.66
Solubility (Water)
8.07e-03 g/l
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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