Molecule

ID:21350

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆BrNO₃
Molecular Mass
350.20714
Exact Mass
349.03135538
Charge
0
InChI
InChI=1S/C16H16BrNO3/c1-20-16(19)15-8-14(9-18-15)21-13-5-3-10-6-12(17)4-2-11(10)7-13/h2-7,14-15,18H,8-9H2,1H3/t14-,15-/m0/s1
InChIKey
NFPRBSLAZUWOJI-GJZGRUSLSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1ccc2c(c1)ccc(c2)Br
Isomeric Smiles
N1[C@H](C(=O)OC)C[C@H](Oc2cc3c(cc(cc3)Br)cc2)C1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9280688
LogD (pH = 7.4)
2.9386082
Log P
2.993436
Molar Refractivity
82.4842
Polarizability
33.821682
Polar Surface Area
47.56
Rotatable Bonds
4
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