COC(=O)[C@@H]1C[C@H](Oc2ccc(Br)cc2)CN1C(=O)OC(C)(C)C
名称: cis-1-(Boc)-4-(4-bromo-phenoxy)-L-proline methyl ester
SMILES: COC(=O)[C@@H]1C[C@H](Oc2ccc(Br)cc2)CN1C(=O)OC(C)(C)C

Molecular Processing

Molecular formula
C17H22BrNO5
Molecular weight
400.27
Exact mass
399.0681
XLogP
3.38
TPSA
65.07
H-bond donors
0
H-bond acceptors
5
Rotatable bonds
3
Heavy atoms
24
Rings
2
Aromatic rings
1
Saturated rings
1
Aliphatic rings
1
Stereo centers
2
Undefined stereo
0
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.529
Molar refractivity
91.92

Supplementary Information

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