Molecule

ID:2111

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈N₂O₄
Molecular Mass
218.25022
Exact Mass
218.12665707
Charge
0
InChI
InChI=1S/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1
InChIKey
XCYPSOHOIAZISD-RQJHMYQMSA-N
Canonic Smiles
OC(=O)[C@H](CCCCN[C@@H](C(=O)O)C)N
Isomeric Smiles
C[C@@H](NCCCC[C@H](N)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.660836
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-4.9651513
LogD (pH = 7.4)
-4.96798
Log P
-4.9649553
Molar Refractivity
53.1626
Polarizability
21.472143
Polar Surface Area
112.65
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.54
LOG S
-1.18
Solubility (Water)
1.43e+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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