Molecule

ID:2231

General Information
Structure
MolImage
Molecular Formula
C₄H₁₀N₄O₃
Molecular Mass
162.1472
Exact Mass
162.0752902
Charge
0
InChI
InChI=1S/C4H10N4O3/c5-2(3(9)10)1-7-4(6)8-11/h2,11H,1,5H2,(H,9,10)(H3,6,7,8)/t2-/m0/s1
InChIKey
RPHCSGPGZUWMRV-REOHCLBHSA-N
Canonic Smiles
ON/C(=N/C[C@@H](C(=O)O)N)/N
Isomeric Smiles
N[C@@H](C/N=C(\N)/NO)C(=O)O
Calculated Properties
JChem
Acid pKa
1.8223131
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-5.0646787
LogD (pH = 7.4)
-3.81321
Log P
-3.737745
Molar Refractivity
46.3777
Polarizability
13.980073
Polar Surface Area
133.96
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-3.77
LOG S
-1.14
Solubility (Water)
1.17e+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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