Molecule

ID:56241

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₃O₃
Molecular Mass
199.20712
Exact Mass
199.09569129
Charge
0
InChI
InChI=1S/C8H13N3O3/c1-13-8(14-2)6-11-4-3-9-7(11)5-10-12/h3-5,8,12H,6H2,1-2H3/b10-5+
InChIKey
SULVYDYFKGMGEN-BJMVGYQFSA-N
Canonic Smiles
COC(Cn1ccnc1/C=N/O)OC
Isomeric Smiles
N(=C\c1n(ccn1)CC(OC)OC)/O
Calculated Properties
JChem
Acid pKa
9.953753
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.46788743
LogD (pH = 7.4)
0.5648465
Log P
0.69859874
Molar Refractivity
50.6038
Polarizability
19.157108
Polar Surface Area
68.87
Rotatable Bonds
5
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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