CC1(CCNc2ncc(Br)c(-c3cc4c(C(=O)NC5CC5)cccc4s3)n2)CCN(C(=O)OC(C)(C)C)CC1
SMILES: CC1(CCNc2ncc(Br)c(-c3cc4c(C(=O)NC5CC5)cccc4s3)n2)CCN(C(=O)OC(C)(C)C)CC1

Molecular Processing

Molecular formula
C29H36BrN5O3S
Molecular weight
614.61
Exact mass
613.1722
XLogP
6.85
TPSA
96.45
H-bond donors
2
H-bond acceptors
7
Rotatable bonds
7
Heavy atoms
39
Rings
5
Aromatic rings
3
Saturated rings
2
Aliphatic rings
2
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
10
Covalent units
1
Fraction Csp3
0.517
Molar refractivity
159.29

Supplementary Information

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