Molecule

ID:64604

General Information
Structure
Molecular Formula
C₁₄H₂₀BrN₃O₄
Molecular Mass
374.2303
Exact Mass
373.06371814
Charge
0
InChI
InChI=1S/C14H20BrN3O4/c1-5-21-12(19)10-11(15)18-7-6-17(8-9(18)16-10)13(20)22-14(2,3)4/h5-8H2,1-4H3
InChIKey
NYSOBEDMCSUCQS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nc2n(c1Br)CCN(C2)C(=O)OC(C)(C)C
Isomeric Smiles
c1(nc2n(c1Br)CCN(C(=O)OC(C)(C)C)C2)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8366829
LogD (pH = 7.4)
1.8368762
Log P
1.8368787
Molar Refractivity
83.3173
Polarizability
32.386047
Polar Surface Area
73.66
Rotatable Bonds
5
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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