Molecule

ID:122349

General Information
Structure
MolImage
Molecular Formula
C₅H₁₀N₆O
Molecular Mass
170.1725
Exact Mass
170.09160897
Charge
0
InChI
InChI=1S/C5H10N6O/c6-1-2-8-4(12)3-9-5(7)11-10-3/h1-2,6H2,(H,8,12)(H3,7,9,10,11)
InChIKey
VXLZBJDLOGLTBH-UHFFFAOYSA-N
Canonic Smiles
NCCNC(=O)c1n[nH]c(n1)N
Isomeric Smiles
c1(nc([nH]n1)N)C(=O)NCCN
Calculated Properties
JChem
Acid pKa
6.8678007
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-4.316598
LogD (pH = 7.4)
-3.2239044
Log P
-3.1438098
Molar Refractivity
44.679
Polarizability
15.575728
Polar Surface Area
122.71
Rotatable Bonds
3
Lipinski's Rule of Five
true
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
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References
Bioactivity
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