Molecule

ID:80432

General Information
Structure
Molecular Formula
C₁₆H₂₁BrN₂O₆
Molecular Mass
417.25174
Exact Mass
416.0582984
Charge
0
InChI
InChI=1S/C16H21BrN2O6/c1-16(2,3)14(22)24-8-11-10(20)6-12(25-11)19-7-9(4-5-17)13(21)18-15(19)23/h4-5,7,10-12,20H,6,8H2,1-3H3,(H,18,21,23)/t10-,11+,12+/m1/s1
InChIKey
VYPLIMZAMFYHRU-WOPDTQHZSA-N
Canonic Smiles
Br/C=C/c1cn([C@@H]2C[C@H]([C@@H](O2)COC(=O)C(C)(C)C)O)c(=O)[nH]c1=O
Isomeric Smiles
n1([C@H]2O[C@@H](COC(=O)C(C)(C)C)[C@@H](C2)O)c(=O)[nH]c(=O)c(c1)/C=C/Br
Calculated Properties
JChem
Acid pKa
9.341516
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.7440326
LogD (pH = 7.4)
1.7392102
Log P
1.7440944
Molar Refractivity
90.5306
Polarizability
35.76268
Polar Surface Area
105.17
Rotatable Bonds
6
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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