Molecule

ID:65464

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉BrN₄O₂S
Molecular Mass
363.27386
Exact Mass
362.04120887
Charge
0
InChI
InChI=1S/C12H19BrN4O2S/c1-12(2,3)19-11(18)17-6-4-5-16(7-8-17)10-15-14-9(13)20-10/h4-8H2,1-3H3
InChIKey
LQQIYEAWAGAREX-UHFFFAOYSA-N
Canonic Smiles
Brc1nnc(s1)N1CCCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
N1(CCCN(CC1)c1sc(nn1)Br)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.411877
LogD (pH = 7.4)
2.4118774
Log P
2.4118774
Molar Refractivity
83.5318
Polarizability
31.100063
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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