Molecule

ID:4196

General Information
Structure
Molecular Formula
C₉H₁₈N₂O₃
Molecular Mass
202.25082
Exact Mass
202.13174245
Charge
0
InChI
InChI=1S/C9H18N2O3/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H2,11,12)/t6-/m0/s1
InChIKey
VVOPSEUXHSUTJS-LURJTMIESA-N
Canonic Smiles
N[C@H](C(=O)OC(C)(C)C)CCC(=O)N
Isomeric Smiles
CC(C)(C)OC(=O)[C@@H](N)CCC(=O)N
Calculated Properties
JChem
Acid pKa
16.457186
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.2118244
LogD (pH = 7.4)
-0.7446224
Log P
-0.5389509
Molar Refractivity
51.6846
Polarizability
20.846083
Polar Surface Area
95.41
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.27
LOG S
-1.15
Solubility (Water)
1.44e+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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