Molecule

ID:73586

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁N₃O₄
Molecular Mass
307.34494
Exact Mass
307.15320617
Charge
0
InChI
InChI=1S/C15H21N3O4/c1-15(2,3)22-14(21)18-9-7-17(8-10-18)12-11(13(19)20)5-4-6-16-12/h4-6H,7-10H2,1-3H3,(H,19,20)
InChIKey
RQDJPSKVYOSWDB-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)c1ncccc1C(=O)O)OC(C)(C)C
Isomeric Smiles
N1(c2ncccc2C(=O)O)CCN(C(=O)OC(C)(C)C)CC1
Calculated Properties
JChem
Acid pKa
2.434786
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.1962054
LogD (pH = 7.4)
-0.6525538
Log P
0.23739395
Molar Refractivity
81.6499
Polarizability
30.718418
Polar Surface Area
82.97
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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