Molecule

ID:4061

General Information
Structure
MolImage
Molecular Formula
C₈H₁₈N₂O₂
Molecular Mass
174.24072
Exact Mass
174.13682783
Charge
0
InChI
InChI=1S/C8H18N2O2/c9-6-4-2-1-3-5-7(10)8(11)12/h7H,1-6,9-10H2,(H,11,12)/t7-/m0/s1
InChIKey
KMPBBRFCAYFTMR-ZETCQYMHSA-N
Canonic Smiles
NCCCCCC[C@@H](C(=O)O)N
Isomeric Smiles
NCCCCCC[C@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8421125
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-5.0663443
LogD (pH = 7.4)
-4.0891566
Log P
-2.325358
Molar Refractivity
47.0115
Polarizability
19.035328
Polar Surface Area
89.34
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.34
LOG S
-1.2
Solubility (Water)
1.10e+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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