Molecule

ID:62617

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄BrN₃O₂S
Molecular Mass
320.20606
Exact Mass
318.9990097
Charge
0
InChI
InChI=1S/C10H14BrN3O2S/c1-17(15,16)14-4-2-8(3-5-14)9-6-13-10(11)7-12-9/h6-8H,2-5H2,1H3
InChIKey
CYNPYQIEECLADQ-UHFFFAOYSA-N
Canonic Smiles
Brc1ncc(nc1)C1CCN(CC1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(N1CCC(c2ncc(nc2)Br)CC1)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.1478954
LogD (pH = 7.4)
-0.14789526
Log P
-0.14789526
Molar Refractivity
68.3992
Polarizability
27.196516
Polar Surface Area
63.16
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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