Molecule

ID:2353

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅NO₄
Molecular Mass
189.209
Exact Mass
189.10010797
Charge
0
InChI
InChI=1S/C8H15NO4/c1-2-3-4-7(8(11)12)5-9(13)6-10/h6-7,13H,2-5H2,1H3,(H,11,12)/t7-/m0/s1
InChIKey
NOSUUIPGNMAALM-ZETCQYMHSA-N
Canonic Smiles
CCCC[C@H](C(=O)O)CN(C=O)O
Isomeric Smiles
CCCC[C@@H](CN(O)C=O)C(=O)O
Calculated Properties
JChem
Acid pKa
4.3951054
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.40331873
LogD (pH = 7.4)
-2.1925812
Log P
0.7331956
Molar Refractivity
45.7982
Polarizability
17.929016
Polar Surface Area
77.84
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.38
LOG S
-1.06
Solubility (Water)
1.64e+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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