Molecule

ID:13065

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃N₃O₂
Molecular Mass
171.19702
Exact Mass
171.10077667
Charge
0
InChI
InChI=1S/C7H13N3O2/c11-6(12)2-1-3-8-7-9-4-5-10-7/h1-5H2,(H,11,12)(H2,8,9,10)
InChIKey
YMSWNNBAZYUSOC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCNC1=NCCN1
Isomeric Smiles
O=C(O)CCCNC1=NCCN1
Calculated Properties
JChem
Acid pKa
4.2059503
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.2885354
LogD (pH = 7.4)
-2.2709885
Log P
-2.2708757
Molar Refractivity
43.4598
Polarizability
16.491938
Polar Surface Area
73.72
Rotatable Bonds
4
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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