Molecule

ID:128704

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈N₄O₄
Molecular Mass
246.26362
Exact Mass
246.13280508
Charge
0
InChI
InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)
InChIKey
IMXSCCDUAFEIOE-UHFFFAOYSA-N
Canonic Smiles
NC(=N)NCCCC(C(=O)O)NC(C(=O)O)C
Isomeric Smiles
CC(NC(CCCNC(=N)N)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.675843
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-5.109854
LogD (pH = 7.4)
-5.1610627
Log P
-5.1095414
Molar Refractivity
69.2762
Polarizability
23.03181
Polar Surface Area
148.53
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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