Molecule

ID:101863

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₅O
Molecular Mass
195.22172
Exact Mass
195.11201006
Charge
0
InChI
InChI=1S/C8H13N5O/c9-12-7-5-8(11-6-10-7)13-1-3-14-4-2-13/h5-6H,1-4,9H2,(H,10,11,12)
InChIKey
XWDNLTCJJYYYCI-UHFFFAOYSA-N
Canonic Smiles
NNc1ncnc(c1)N1CCOCC1
Isomeric Smiles
c1(cc(ncn1)NN)N1CCOCC1
Calculated Properties
JChem
Acid pKa
19.757378
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.4230833
LogD (pH = 7.4)
-0.55405957
Log P
0.51983654
Molar Refractivity
56.5591
Polarizability
19.604193
Polar Surface Area
76.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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