Molecule

ID:74170

General Information
Structure
MolImage
Molecular Formula
C₆H₁₄N₄O₃
Molecular Mass
190.20036
Exact Mass
190.10659033
Charge
0
InChI
InChI=1S/C6H12N4O2.H2O/c1-6(5(12)10-8)2-3(6)4(11)9-7;/h3H,2,7-8H2,1H3,(H,9,11)(H,10,12);1H2
InChIKey
QTRZFAQZCVQCTK-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C1CC1(C)C(=O)NN.O
Isomeric Smiles
O=C(C1C(C1)(C(=O)NN)C)NN.O
Calculated Properties
JChem
Acid pKa
12.371977
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-1.8741257
LogD (pH = 7.4)
-1.871663
Log P
-1.8716273
Molar Refractivity
43.3964
Polarizability
16.417505
Polar Surface Area
110.24
Rotatable Bonds
2
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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