이름: methyl 2-(2-(5-bromo-4-(1-cyclopropylnaphthalen-4-yl)-4H-1,2,4-triazol-3-ylthio)acetamido)propanoate
SMILES:
COC(=O)C(C)NC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12Molecular Processing
Molecular formula
C21H21BrN4O3S
Molecular weight
489.4
Exact mass
488.0518
XLogP
3.83
TPSA
86.11
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
7
Heavy atoms
30
Rings
4
Aromatic rings
3
Saturated rings
1
Aliphatic rings
1
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
9
Covalent units
1
Fraction Csp3
0.333
Molar refractivity
118.88
Supplementary Information
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