Molecule

ID:47572

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄BrClFNO₃
Molecular Mass
354.5998632
Exact Mass
352.98296121
Charge
0
InChI
InChI=1S/C12H13BrFNO3.ClH/c1-17-12(16)10-5-8(6-15-10)18-11-3-2-7(14)4-9(11)13;/h2-4,8,10,15H,5-6H2,1H3;1H/t8-,10-;/m0./s1
InChIKey
GSGILJYCBWCZLO-GNAZCLTHSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1Br)F.Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1Br)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1023911
LogD (pH = 7.4)
2.0945292
Log P
2.1466613
Molar Refractivity
66.2504
Polarizability
26.303604
Polar Surface Area
47.56
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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