Molecule

ID:40903

General Information
Structure
Molecular Formula
C₁₀H₁₃N₅O₂
Molecular Mass
235.24252
Exact Mass
235.10692468
Charge
0
InChI
InChI=1S/C10H13N5O2/c1-7(16)17-4-2-3-8-5-12-10-13-9(11)14-15(10)6-8/h5-6H,2-4H2,1H3,(H2,11,14)
InChIKey
APRIDGPJTJZUPT-UHFFFAOYSA-N
Canonic Smiles
CC(=O)OCCCc1cnc2n(c1)nc(n2)N
Isomeric Smiles
c12nc(nn1cc(cn2)CCCOC(=O)C)N
Calculated Properties
JChem
Acid pKa
14.852062
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.46939063
LogD (pH = 7.4)
0.4694178
Log P
0.46941817
Molar Refractivity
73.5747
Polarizability
22.706491
Polar Surface Area
95.4
Rotatable Bonds
5
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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