Molecule

ID:6146

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄BrN₅
Molecular Mass
380.24126
Exact Mass
379.04325747
Charge
0
InChI
InChI=1S/C18H14BrN5/c19-16-11-23-24-17(16)6-15(14-4-2-1-3-5-14)7-18(24)22-10-13-8-20-12-21-9-13/h1-9,11-12,22H,10H2
InChIKey
IBUPHWYGVDAASU-UHFFFAOYSA-N
Canonic Smiles
Brc1cnn2c1cc(cc2NCc1cncnc1)c1ccccc1
Isomeric Smiles
c1(c2n(nc1)c(cc(c2)c1ccccc1)NCc1cncnc1)Br
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.2821488
LogD (pH = 7.4)
3.2821922
Log P
3.282193
Molar Refractivity
109.4609
Polarizability
38.34604
Polar Surface Area
55.11
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.09
LOG S
-4.82
Solubility (Water)
5.77e-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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