Molecule
ID:42949
General Information
Molecular Formula
C₇H₁₁N₃O
Molecular Mass
153.18174
Exact Mass
153.09021199
Charge
0
InChI
InChI=1S/C7H11N3O/c1-5-8-6(10(2)3)4-7(11)9-5/h4H,1-3H3,(H,8,9,11)
InChIKey
JCVFYJPZRHEZHB-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(nc(n1)C)N(C)C
Isomeric Smiles
n1c(cc(nc1C)O)N(C)C
Calculated Properties
JChem
Acid pKa
12.369164
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.730106
LogD (pH = 7.4)
1.730418
Log P
1.7304265
Molar Refractivity
44.3832
Polarizability
15.747419
Polar Surface Area
49.25
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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