Molecule

ID:63002

General Information
Structure
Molecular Formula
C₁₄H₁₉N₃O₃
Molecular Mass
277.31896
Exact Mass
277.14264148
Charge
0
InChI
InChI=1S/C14H19N3O3/c1-10(18)17-6-4-11(5-7-17)13-9-15-8-12(16-13)2-3-14(19)20/h8-9,11H,2-7H2,1H3,(H,19,20)
InChIKey
PQXATOPHTKZREX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1cncc(n1)C1CCN(CC1)C(=O)C
Isomeric Smiles
N1(C(=O)C)CCC(c2nc(CCC(=O)O)cnc2)CC1
Calculated Properties
JChem
Acid pKa
3.877085
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.2890756
LogD (pH = 7.4)
-3.8864133
Log P
-0.6609758
Molar Refractivity
71.818
Polarizability
27.992968
Polar Surface Area
83.39
Rotatable Bonds
4
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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