Molecule

ID:6147

General Information
Structure
Molecular Formula
C₁₈H₁₄BrN₅
Molecular Mass
380.24126
Exact Mass
379.04325747
Charge
0
InChI
InChI=1S/C18H14BrN5/c19-17-10-23-18-16(22-9-13-7-20-12-21-8-13)6-15(11-24(17)18)14-4-2-1-3-5-14/h1-8,10-12,22H,9H2
InChIKey
LZLKFNBMXXLTLX-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2n1cc(cc2NCc1cncnc1)c1ccccc1
Isomeric Smiles
c1(n2c(nc1)c(cc(c2)c1ccccc1)NCc1cncnc1)Br
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7330618
LogD (pH = 7.4)
2.1394367
Log P
2.1496239
Molar Refractivity
99.9481
Polarizability
37.72923
Polar Surface Area
55.11
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.98
LOG S
-4.78
Solubility (Water)
6.34e-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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