Molecule
ID:11337
General Information
Molecular Formula
C₇H₁₃N₃O
Molecular Mass
155.19762
Exact Mass
155.10586205
Charge
0
InChI
InChI=1S/C7H13N3O/c1-3-5(2)10-6(8)4-7(11)9-10/h4-5H,3,8H2,1-2H3,(H,9,11)
InChIKey
RXDUGOJOOXUICD-UHFFFAOYSA-N
Canonic Smiles
CC(n1nc(cc1N)O)CC
Isomeric Smiles
n1(c(cc(n1)O)N)C(CC)C
Calculated Properties
JChem
Acid pKa
8.538292
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2475207
LogD (pH = 7.4)
1.2183594
Log P
1.2482685
Molar Refractivity
54.9009
Polarizability
16.178118
Polar Surface Area
64.07
Rotatable Bonds
2
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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