Molecule

ID:130329

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂BrN₃O₂
Molecular Mass
344.24738
Exact Mass
343.08953896
Charge
0
InChI
InChI=1S/C14H22BrN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
InChIKey
GIYAQDDTCWHPPL-UHFFFAOYSA-N
Canonic Smiles
CCN(CCNC(=O)c1cc(Br)c(cc1OC)N)CC
Isomeric Smiles
Brc1cc(c(OC)cc1N)C(=O)NCCN(CC)CC
Calculated Properties
JChem
Acid pKa
14.580027
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.659605
LogD (pH = 7.4)
-0.0861164
Log P
1.561978
Molar Refractivity
86.3358
Polarizability
32.19675
Polar Surface Area
67.59
Rotatable Bonds
7
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
References
Bioactivity
Navigation