Molecule

ID:33489

General Information
Structure
Molecular Formula
C₄H₇N₅O
Molecular Mass
141.13128
Exact Mass
141.06505987
Charge
0
InChI
InChI=1S/C4H7N5O/c5-4(8-10)1-9-3-6-2-7-9/h2-3,10H,1H2,(H2,5,8)
InChIKey
XIVWQXRPIVXZRZ-UHFFFAOYSA-N
Canonic Smiles
N/C(=N\O)/Cn1cncn1
Isomeric Smiles
n1cnn(C/C(=N/O)/N)c1
Calculated Properties
JChem
Acid pKa
9.262745
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.5515252
LogD (pH = 7.4)
-1.5537536
Log P
-1.5477266
Molar Refractivity
45.9861
Polarizability
12.617386
Polar Surface Area
89.32
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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