Molecule

ID:5125

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₅O₃
Molecular Mass
279.29508
Exact Mass
279.13313943
Charge
0
InChI
InChI=1S/C12H17N5O3/c1-12(2,3)20-11(19)15-5-6-4-14-8-7(6)9(18)17-10(13)16-8/h4H,5H2,1-3H3,(H,15,19)(H4,13,14,16,17,18)
InChIKey
RXVQMCMIOHBKNE-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCc1c[nH]c2c1c(=O)[nH]c(n2)N
Isomeric Smiles
c1([nH]c(=O)c2c(CNC(=O)OC(C)(C)C)c[nH]c2n1)N
Calculated Properties
JChem
Acid pKa
11.031707
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
0.018834399
LogD (pH = 7.4)
0.28122196
Log P
0.2841026
Molar Refractivity
73.5472
Polarizability
26.893982
Polar Surface Area
121.6
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.42
LOG S
-3.04
Solubility (Water)
2.53e-01 g/l
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
References
Bioactivity
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