이름: compound
SMILES:
Cl.N#CC1(Cc2ccccc2)CCN(CCCC2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1.OMolecular Processing
Molecular formula
C34H40Cl3N3O2
Molecular weight
629.07
Exact mass
627.2186
XLogP
7.39
TPSA
78.84
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
8
Heavy atoms
42
Rings
5
Aromatic rings
3
Saturated rings
2
Aliphatic rings
2
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
8
Covalent units
3
Fraction Csp3
0.412
Molar refractivity
173.68
Supplementary Information
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