Molecule

ID:20610

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅BrN₂O
Molecular Mass
307.1857
Exact Mass
306.03677511
Charge
0
InChI
InChI=1S/C14H15BrN2O/c1-17(2)11-4-3-5-12(9-11)18-14-7-6-10(15)8-13(14)16/h3-9H,16H2,1-2H3
InChIKey
WYDDCUFKEFXPPN-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)N)Oc1cccc(c1)N(C)C
Isomeric Smiles
c1(c(cc(cc1)Br)N)Oc1cc(N(C)C)ccc1
Calculated Properties
JChem
Acid pKa
19.975723
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5139873
LogD (pH = 7.4)
3.5213094
Log P
3.5214036
Molar Refractivity
79.0506
Polarizability
29.33169
Polar Surface Area
38.49
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