Molecule

ID:80075

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆BrNO₃
Molecular Mass
374.22854
Exact Mass
373.03135538
Charge
0
InChI
InChI=1S/C18H16BrNO3/c19-11-10-15(21)20-16-17(22)13-8-4-5-9-14(13)23-18(16)12-6-2-1-3-7-12/h1-9,16,18H,10-11H2,(H,20,21)/t16-,18+/m0/s1
InChIKey
CRQRIMSNHPGUGR-FUHWJXTLSA-N
Canonic Smiles
BrCCC(=O)N[C@@H]1[C@H](Oc2c(C1=O)cccc2)c1ccccc1
Isomeric Smiles
O1[C@H](c2ccccc2)[C@H](C(=O)c2ccccc12)NC(=O)CCBr
Calculated Properties
JChem
Acid pKa
10.560437
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0524588
LogD (pH = 7.4)
3.0521963
Log P
3.052462
Molar Refractivity
90.2227
Polarizability
34.85023
Polar Surface Area
55.4
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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