Molecule

ID:35772

General Information
Structure
Molecular Formula
C₁₅H₁₁BrN₂O₂
Molecular Mass
331.16404
Exact Mass
330.0003896
Charge
0
InChI
InChI=1S/C15H11BrN2O2/c1-9-17-13-8-10(15(19)20)2-7-14(13)18(9)12-5-3-11(16)4-6-12/h2-8H,1H3,(H,19,20)
InChIKey
KYXHXVCKYFDHMK-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)n1c(C)nc2c1ccc(c2)C(=O)O
Isomeric Smiles
c1(n(c2c(n1)cc(C(=O)O)cc2)c1ccc(cc1)Br)C
Calculated Properties
JChem
Acid pKa
2.3274572
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4363121
LogD (pH = 7.4)
0.3269187
Log P
1.5306911
Molar Refractivity
89.2818
Polarizability
31.700083
Polar Surface Area
55.12
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