Molecule

ID:77133

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅N₃O₃
Molecular Mass
201.223
Exact Mass
201.11134136
Charge
0
InChI
InChI=1S/C8H15N3O3/c9-11-6-7(14-8(11)12)5-10-1-3-13-4-2-10/h7H,1-6,9H2
InChIKey
TVHAMVOINIHMEX-UHFFFAOYSA-N
Canonic Smiles
O=C1OC(CN1N)CN1CCOCC1
Isomeric Smiles
O1C(CN(C1=O)N)CN1CCOCC1
Calculated Properties
JChem
LogD (pH = 7.4)
-0.86
LogD (pH = 5.5)
-1.91
Log P
-0.80
Rotatable Bonds
2
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
6.58
Polar Surface Area
68.03
Polarizability
20.06
Molar Refractivity
50.27
LOG S
-0.34
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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