Molecule

ID:62621

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BrN₂OS
Molecular Mass
289.19202
Exact Mass
287.99319605
Charge
0
InChI
InChI=1S/C10H13BrN2OS/c1-7(14)13-4-2-3-8(6-13)10-12-5-9(11)15-10/h5,8H,2-4,6H2,1H3
InChIKey
IAGGAZGNYGELHF-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1CCCC(C1)c1ncc(s1)Br
Isomeric Smiles
c1(sc(cn1)Br)C1CN(C(=O)C)CCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5592515
LogD (pH = 7.4)
1.5592792
Log P
1.5592796
Molar Refractivity
62.3333
Polarizability
24.461233
Polar Surface Area
33.2
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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