Molecule

ID:54170

General Information
Structure
MolImage
Molecular Formula
C₇H₁₅N₃O₃
Molecular Mass
189.2123
Exact Mass
189.11134136
Charge
0
InChI
InChI=1S/C7H15N3O3/c1-7(2,3)13-6(12)9-4-5(11)10-8/h4,8H2,1-3H3,(H,9,12)(H,10,11)
InChIKey
MQBASTZLTYLEON-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CNC(=O)OC(C)(C)C
Isomeric Smiles
C(OC(=O)NCC(=O)NN)(C)(C)C
Calculated Properties
JChem
Acid pKa
12.578182
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.75974554
LogD (pH = 7.4)
-0.75881106
Log P
-0.75879645
Molar Refractivity
47.1827
Polarizability
18.259218
Polar Surface Area
93.45
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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