Identification

PhytoHub ID
PHUB000844
Name
Proline betaine
Synonyms
  • Cadabine
  • Stachydrine
CAS Number
Not Available
Average Mass
143.1836
Monoisotopic Mass
143.094628665
Chemical Formula
C7H13NO2
IUPAC Name
stachydrine
InChI Key
CMUNUTVVOOHQPW-LURJTMIESA-N
InChI Identifier
InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1
SMILES
C[N+]1(C)CCC[C@H]1C([O-])=O
Structure

Calculated Properties

Solubility (ALOGPS)
6.66e-01 g/l
LogS (ALOGPS)
-2.47
LogP (ALOGPS)
-2.24
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
40.129999999999995
Refractivity
60.10970000000001
Polarizability
15.05016181177956
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
2.258526077274334
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Taxonomy

Family
N-containing compounds
Class
Amino acids
Sub-class
Not Available

Spectra

No spectra information available

Metabolism

No metabolism information available

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