Molecule

ID:3803

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈N₄O₄
Molecular Mass
246.26362
Exact Mass
246.13280508
Charge
0
InChI
InChI=1S/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m1/s1
InChIKey
OHWCFZJEIHZWMN-ZCFIWIBFSA-N
Canonic Smiles
NC(=N)NCCC[C@H](C(=O)O)NCCC(=O)O
Isomeric Smiles
NC(=N)NCCC[C@@H](NCCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.724895
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-5.461954
LogD (pH = 7.4)
-5.4582024
Log P
-5.4579325
Molar Refractivity
69.4817
Polarizability
23.03181
Polar Surface Area
148.53
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.8
LOG S
-2.57
Solubility (Water)
6.58e-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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