Molecule

ID:6388

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₃O₂
Molecular Mass
183.20772
Exact Mass
183.10077667
Charge
0
InChI
InChI=1S/C8H13N3O2/c1-6-5-7(11-8(9)10-6)13-4-3-12-2/h5H,3-4H2,1-2H3,(H2,9,10,11)
InChIKey
VCJHOFUOIQHNBC-UHFFFAOYSA-N
Canonic Smiles
COCCOc1cc(C)nc(n1)N
Isomeric Smiles
Nc1nc(cc(C)n1)OCCOC
Calculated Properties
JChem
Acid pKa
16.337196
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.027236158
LogD (pH = 7.4)
0.41265038
Log P
0.42077646
Molar Refractivity
49.7804
Polarizability
18.380632
Polar Surface Area
70.26
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.05
LOG S
-1.23
Solubility (Water)
1.08e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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