CC1CCCN1C2CC(C2)C3=NC4=C(S3)C=C(C=C4)Br
Name: 6-bromo-2-[3-(2-methylpyrrolidin-1-yl)cyclobutyl]-1,3-benzothiazole
SMILES: CC1CCCN1C2CC(C2)C3=NC4=C(S3)C=C(C=C4)Br

Molecular Processing

Molecular formula
C16H19BrN2S
Molecular weight
351.31
Exact mass
350.0452
XLogP
4.79
TPSA
16.13
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
2
Heavy atoms
20
Rings
4
Aromatic rings
2
Saturated rings
2
Aliphatic rings
2
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
4
Covalent units
1
Fraction Csp3
0.562
Molar refractivity
88.49

Supplementary Information

InChIKey: ABXPYCIUPKSNPM-UHFFFAOYSA-N
Synonyme
SCHEMBL4892106
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