Molecule

ID:23902

General Information
Structure
Molecular Formula
C₁₂H₁₉N₃O₆
Molecular Mass
301.29576
Exact Mass
301.12738534
Charge
0
InChI
InChI=1S/C10H15N3O4.C2H4O2/c14-7-6-8(15)13-10(12-7)11-5-3-1-2-4-9(16)17;1-2(3)4/h1-6H2,(H,16,17)(H2,11,12,13,14,15);1H3,(H,3,4)
InChIKey
ZXMGNRBHDMRZBJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCCNC1=NC(=O)CC(=O)N1.CC(=O)O
Isomeric Smiles
C1(=NC(=O)CC(=O)N1)NCCCCCC(=O)O.O=C(O)C
Calculated Properties
JChem
Acid pKa
4.498191
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.557326
LogD (pH = 7.4)
-4.035282
Log P
-0.48291424
Molar Refractivity
57.4696
Polarizability
22.254456
Polar Surface Area
107.86
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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