Molecule

ID:65463

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇BrN₄O₂S
Molecular Mass
349.24728
Exact Mass
348.0255588
Charge
0
InChI
InChI=1S/C11H17BrN4O2S/c1-11(2,3)18-10(17)16-6-4-15(5-7-16)9-14-13-8(12)19-9/h4-7H2,1-3H3
InChIKey
GKJZEXJCXOOROI-UHFFFAOYSA-N
Canonic Smiles
Brc1nnc(s1)N1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
c1(sc(nn1)Br)N1CCN(C(=O)OC(C)(C)C)CC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.3519173
LogD (pH = 7.4)
2.3519175
Log P
2.3519175
Molar Refractivity
78.6664
Polarizability
29.295883
Polar Surface Area
58.56
Rotatable Bonds
3
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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