Molecule

ID:22265

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃N₃O
Molecular Mass
155.19762
Exact Mass
155.10586205
Charge
0
InChI
InChI=1S/C7H13N3O/c1-4(2)5-3-6(11)10-7(8)9-5/h3-4,6,11H,1-2H3,(H3,8,9,10)
InChIKey
UIWYGZACZCBFCV-UHFFFAOYSA-N
Canonic Smiles
CC(C1=CC(O)NC(=N1)N)C
Isomeric Smiles
C1(=NC(=CC(N1)O)C(C)C)N
Calculated Properties
JChem
Acid pKa
13.358833
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.4249291
LogD (pH = 7.4)
-2.3299334
Log P
-0.010827587
Molar Refractivity
43.8389
Polarizability
16.28705
Polar Surface Area
70.64
Rotatable Bonds
1
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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