Molecule

ID:62779

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)17-8-9-18(11(10-17)13(19)20)12-6-4-5-7-16-12/h4-7,11H,8-10H2,1-3H3,(H,19,20)
InChIKey
TYXQKQMFQGUHLW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CN(CCN1c1ccccn1)C(=O)OC(C)(C)C
Isomeric Smiles
C1(N(c2ncccc2)CCN(C(=O)OC(C)(C)C)C1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8088539
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.19891725
LogD (pH = 7.4)
-0.74189794
Log P
0.24064943
Molar Refractivity
80.2236
Polarizability
30.74219
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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