Molecule

ID:65435

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀BrN₃S
Molecular Mass
248.1434
Exact Mass
246.97788034
Charge
0
InChI
InChI=1S/C7H10BrN3S/c8-6-9-10-7(12-6)11-4-2-1-3-5-11/h1-5H2
InChIKey
LRFWHDNXGNEGIW-UHFFFAOYSA-N
Canonic Smiles
Brc1nnc(s1)N1CCCCC1
Isomeric Smiles
c1(sc(nn1)Br)N1CCCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4550188
LogD (pH = 7.4)
2.455019
Log P
2.455019
Molar Refractivity
55.0579
Polarizability
19.95586
Polar Surface Area
29.02
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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