Molecule

ID:130861

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₈BrNO₇
Molecular Mass
438.31072
Exact Mass
437.10491424
Charge
0
InChI
InChI=1S/C17H21NO4.BrH.3H2O/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;;;;/h2-6,11-16,19H,7-9H2,1H3;1H;3*1H2/t11-,12-,13-,14+,15-,16+;;;;/m1..../s1
InChIKey
LACQPOBCQQPVIT-SEYKEWMNSA-N
Canonic Smiles
OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2N([C@H](C1)[C@H]1[C@@H]2O1)C.O.O.O.Br
Isomeric Smiles
CN1[C@H]2C[C@H](C[C@@H]1[C@H]1[C@@H]2O1)OC(=O)[C@H](CO)c1ccccc1.O.O.O.Br
Calculated Properties
Provided by Enamine
CLogP
0.29
H Donor
1
Polar Surface Area
62.30
Rotatable Bonds
5
JChem
Polar Surface Area
62.30
H Donor
1
H Acceptors
4
Rotatable Bonds
5
Lipinski's Rule of Five
true
Log P
0.89
LogD (pH = 5.5)
-0.57
LogD (pH = 7.4)
0.76
Acid pKa
15.15
Molar Refractivity
79.72
Polarizability
32.01
LOG S
-2.08
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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