Molecule

ID:59252

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₃O₃
Molecular Mass
199.20712
Exact Mass
199.09569129
Charge
0
InChI
InChI=1S/C8H13N3O3/c1-5(12)10-11-7-4-3-6(9-7)8(13)14-2/h6H,3-4H2,1-2H3,(H,9,11)(H,10,12)
InChIKey
RDLWRHCMDGVJDP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1CCC(=N1)NNC(=O)C
Isomeric Smiles
N1=C(NNC(=O)C)CCC1C(=O)OC
Calculated Properties
JChem
Acid pKa
13.160532
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.261224
LogD (pH = 7.4)
-1.2548608
Log P
-1.1985635
Molar Refractivity
58.3948
Polarizability
18.6984
Polar Surface Area
79.79
Rotatable Bonds
3
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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