Molecule

ID:1840

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₂N₈O₄
Molecular Mass
330.34358
Exact Mass
330.17640122
Charge
0
InChI
InChI=1S/C11H22N8O4/c12-7(2-1-3-15-11(14)18-19(22)23)10(21)17-6-4-8(9(13)20)16-5-6/h6-8,16H,1-5,12H2,(H2,13,20)(H,17,21)(H3,14,15,18)/t6-,7+,8+/m1/s1
InChIKey
IUFRDGFKAVLPFZ-CSMHCCOUSA-N
Canonic Smiles
N=C(N[N+](=O)[O-])NCCC[C@@H](C(=O)N[C@H]1CN[C@@H](C1)C(=O)N)N
Isomeric Smiles
N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)N[C@H]1CN[C@@H](C1)C(=O)N
Calculated Properties
JChem
Acid pKa
10.06204
H Acceptors
9
H Donor
7
LogD (pH = 5.5)
-9.263019
LogD (pH = 7.4)
-5.5386558
Log P
-3.4728253
Molar Refractivity
90.5714
Polarizability
30.778181
Polar Surface Area
203.97
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.98
LOG S
-3.05
Solubility (Water)
2.97e-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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