Molecule

ID:2023

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₃
Molecular Mass
187.23618
Exact Mass
187.12084341
Charge
0
InChI
InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/t7-/m1/s1
InChIKey
GUAHPAJOXVYFON-SSDOTTSWSA-N
Canonic Smiles
OC(=O)CCCCCC(=O)[C@H](N)C
Isomeric Smiles
C[C@@H](N)C(=O)CCCCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.4482427
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3667789
LogD (pH = 7.4)
-1.4128585
Log P
-1.3484309
Molar Refractivity
48.7447
Polarizability
19.447386
Polar Surface Area
80.39
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.96
LOG S
-1.69
Solubility (Water)
3.84e+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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