Molecule

ID:3607

General Information
Structure
Molecular Formula
C₉H₂₀N₂O₂
Molecular Mass
188.2673
Exact Mass
188.15247789
Charge
0
InChI
InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/t8-/m1/s1
InChIKey
MXNRLFUSFKVQSK-MRVPVSSYSA-N
Canonic Smiles
[O-]C(=O)[C@@H](CCCC[N+](C)(C)C)N
Isomeric Smiles
C[N+](C)(C)CCCC[C@@H](N)C(=O)[O-]
Calculated Properties
JChem
Acid pKa
2.4075584
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-6.277725
LogD (pH = 7.4)
-5.365631
Log P
-6.198755
Molar Refractivity
74.6295
Polarizability
20.703323
Polar Surface Area
66.15
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-3.0
LOG S
-2.98
Solubility (Water)
2.33e-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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