Molecule

ID:67932

General Information
Structure
Molecular Formula
C₁₃H₂₀BrN₅O₂
Molecular Mass
358.2342
Exact Mass
357.08003691
Charge
0
InChI
InChI=1S/C13H20BrN5O2/c1-13(2,3)21-12(20)19-6-4-18(5-7-19)11-10(15)16-8-9(14)17-11/h8H,4-7H2,1-3H3,(H2,15,16)
InChIKey
LJDVAJMXKQFLJO-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(n1)N1CCN(CC1)C(=O)OC(C)(C)C)N
Isomeric Smiles
N1(CCN(CC1)c1c(ncc(n1)Br)N)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
19.508112
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.727418
LogD (pH = 7.4)
1.7274725
Log P
1.7274733
Molar Refractivity
85.7157
Polarizability
31.57072
Polar Surface Area
84.58
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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