Molecule

ID:35832

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈BrNO₂
Molecular Mass
288.18082
Exact Mass
287.05209082
Charge
0
InChI
InChI=1S/C12H18BrNO2/c13-12-4-7-1-8(5-12)3-11(2-7,6-12)9(14)10(15)16/h7-9H,1-6,14H2,(H,15,16)
InChIKey
JKZHWZNAURVYFS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C12CC3CC(C1)CC(C2)(C3)Br)N
Isomeric Smiles
C12(C(C(=O)O)N)CC3(CC(C1)CC(C2)C3)Br
Calculated Properties
JChem
Acid pKa
1.7386905
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.5472623
LogD (pH = 7.4)
-0.5523665
Log P
-0.5473629
Molar Refractivity
63.6498
Polarizability
25.464617
Polar Surface Area
63.32
Rotatable Bonds
2
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