Molecule

ID:87614

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrNO₃
Molecular Mass
262.10048
Exact Mass
261.00005525
Charge
0
InChI
InChI=1S/C9H11NO3.BrH/c10-13-8(9(11)12)6-7-4-2-1-3-5-7;/h1-5,8H,6,10H2,(H,11,12);1H/t8-;/m0./s1
InChIKey
YENJJZAVLSPBIZ-QRPNPIFTSA-N
Canonic Smiles
NO[C@H](C(=O)O)Cc1ccccc1.Br
Isomeric Smiles
O=C([C@H](Cc1ccccc1)ON)O.Br
Calculated Properties
JChem
Acid pKa
3.4882417
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.4878233
LogD (pH = 7.4)
-1.9629703
Log P
0.33222634
Molar Refractivity
47.5285
Polarizability
18.598347
Polar Surface Area
72.55
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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