Molecule

ID:1585

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₂O₆
Molecular Mass
248.23314
Exact Mass
248.10083624
Charge
0
InChI
InChI=1S/C9H16N2O6/c10-5(7(12)13)3-1-2-4-11-6(8(14)15)9(16)17/h5-6,11H,1-4,10H2,(H,12,13)(H,14,15)(H,16,17)/t5-/m0/s1
InChIKey
XINFXVVRMYBFMI-YFKPBYRVSA-N
Canonic Smiles
OC(=O)[C@H](CCCCNC(C(=O)O)C(=O)O)N
Isomeric Smiles
N[C@@H](CCCCNC(C(=O)O)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
0.08224896
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-7.2651167
LogD (pH = 7.4)
-8.815743
Log P
-5.6189346
Molar Refractivity
54.6488
Polarizability
22.156412
Polar Surface Area
149.95
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-3.07
LOG S
-1.59
Solubility (Water)
6.37e+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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