Molecule

ID:78834

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃BrN₂O₂
Molecular Mass
321.16922
Exact Mass
320.01603967
Charge
0
InChI
InChI=1S/C14H13BrN2O2/c15-8-10-16-13(18)12-7-4-9-17-14(12)19-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,16,18)
InChIKey
RLUOMMCRYJRHBR-UHFFFAOYSA-N
Canonic Smiles
BrCCNC(=O)c1cccnc1Oc1ccccc1
Isomeric Smiles
O(c1ncccc1C(=O)NCCBr)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.93958
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7746127
LogD (pH = 7.4)
2.7746184
Log P
2.7746196
Molar Refractivity
76.7573
Polarizability
28.985167
Polar Surface Area
51.22
Rotatable Bonds
5
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