Molecule

ID:2210

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₄O₃
Molecular Mass
228.24834
Exact Mass
228.12224039
Charge
0
InChI
InChI=1S/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m1/s1
InChIKey
UYADDEKIZFRINK-ZCFIWIBFSA-N
Canonic Smiles
NC(=N)NCCC[C@@H](N1CCC1=O)C(=O)O
Isomeric Smiles
NC(=N)NCCC[C@@H](N1CCC1=O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.602654
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-3.1575477
LogD (pH = 7.4)
-3.1530771
Log P
-3.153053
Molar Refractivity
66.4039
Polarizability
21.446943
Polar Surface Area
119.51
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.44
LOG S
-2.22
Solubility (Water)
1.38e+00 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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