COc1cncc(-c2ccc(C(C)(c3ccc(B4OC(C)(C)C(C)(C)O4)cn3)C(C)C)cc2)c1
이름: 4a
SMILES: COc1cncc(-c2ccc(C(C)(c3ccc(B4OC(C)(C)C(C)(C)O4)cn3)C(C)C)cc2)c1

Molecular Processing

Molecular formula
C28H35BN2O3
Molecular weight
458.41
Exact mass
458.2741
XLogP
5.41
TPSA
53.47
H-bond donors
0
H-bond acceptors
5
Rotatable bonds
6
Heavy atoms
34
Rings
4
Aromatic rings
3
Saturated rings
1
Aliphatic rings
1
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
6
Covalent units
1
Fraction Csp3
0.429
Molar refractivity
137.47

Supplementary Information

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