Molecule

ID:87769

General Information
Structure
Molecular Formula
C₁₆H₁₉BrO
Molecular Mass
307.22546
Exact Mass
306.06192723
Charge
0
InChI
InChI=1S/C16H19BrO/c17-13-1-2-15(18)14(6-13)16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12,18H,3-5,7-9H2/t10?,11?,12?,16-
InChIKey
NYJXKHIVLGWPCF-YHDGSKAPSA-N
Canonic Smiles
Oc1ccc(cc1[C@]12C[C@@H]3C[C@H](C2)C[C@H](C1)C3)Br
Isomeric Smiles
Brc1ccc(c(c1)[C@]12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)O
Calculated Properties
JChem
Acid pKa
9.672801
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.787046
LogD (pH = 7.4)
4.784777
Log P
4.787075
Molar Refractivity
76.3698
Polarizability
29.791992
Polar Surface Area
20.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation