Molecule

ID:80314

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉BrO₂
Molecular Mass
287.19276
Exact Mass
286.05684185
Charge
0
InChI
InChI=1S/C13H19BrO2/c14-2-1-12-4-9-3-10(5-12)7-13(6-9,8-12)11(15)16/h9-10H,1-8H2,(H,15,16)
InChIKey
ZRVHQPVFIIJIAI-UHFFFAOYSA-N
Canonic Smiles
BrCCC12CC3CC(C1)CC(C2)(C3)C(=O)O
Isomeric Smiles
O=C(C12CC3(CCBr)CC(C1)CC(C2)C3)O
Calculated Properties
JChem
Acid pKa
3.9741175
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6934541
LogD (pH = 7.4)
0.054073703
Log P
3.2278006
Molar Refractivity
65.4276
Polarizability
25.748985
Polar Surface Area
37.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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