Molecule

ID:71124

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃BrN₂O₃
Molecular Mass
373.20072
Exact Mass
372.01095429
Charge
0
InChI
InChI=1S/C17H13BrN2O3/c1-23-12-5-2-10(3-6-12)16(21)9-15-17(22)20-14-8-11(18)4-7-13(14)19-15/h2-9,19H,1H3,(H,20,22)/b15-9+
InChIKey
QIMHVCCUWSVKKW-OQLLNIDSSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)/C=c\1/[nH]c2ccc(cc2[nH]c1=O)Br
Isomeric Smiles
[nH]1c(=O)/c(=C\C(=O)c2ccc(cc2)OC)/[nH]c2ccc(cc12)Br
Calculated Properties
JChem
Acid pKa
10.777422
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.7011042
LogD (pH = 7.4)
2.7009335
Log P
2.7011063
Molar Refractivity
94.6873
Polarizability
34.023598
Polar Surface Area
67.43
Rotatable Bonds
3
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