Molecule

ID:4862

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄BrN₅
Molecular Mass
380.24126
Exact Mass
379.04325747
Charge
0
InChI
InChI=1S/C18H14BrN5/c19-15-12-22-24-17(21-11-13-6-8-20-9-7-13)10-16(23-18(15)24)14-4-2-1-3-5-14/h1-10,12,21H,11H2
InChIKey
JECHSYMSTXETFI-UHFFFAOYSA-N
Canonic Smiles
Brc1cnn2c1nc(cc2NCc1ccncc1)c1ccccc1
Isomeric Smiles
c1(c2n(nc1)c(cc(n2)c1ccccc1)NCc1ccncc1)Br
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.4138052
LogD (pH = 7.4)
3.5220475
Log P
3.5236707
Molar Refractivity
108.0634
Polarizability
37.692776
Polar Surface Area
55.11
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.79
LOG S
-4.69
Solubility (Water)
7.81e-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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