Molecule

ID:3407

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₁N₃O₄
Molecular Mass
259.30214
Exact Mass
259.15320617
Charge
0
InChI
InChI=1S/C11H21N3O4/c1-6(8(12)15)13-9(16)7(2)14-10(17)18-11(3,4)5/h6-7H,1-5H3,(H2,12,15)(H,13,16)(H,14,17)/t6-,7+/m0/s1
InChIKey
OAXZAMSRJZWMEV-NKWVEPMBSA-N
Canonic Smiles
C[C@H](C(=O)N[C@H](C(=O)N)C)NC(=O)OC(C)(C)C
Isomeric Smiles
C[C@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)N
Calculated Properties
JChem
Acid pKa
12.545419
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.4300756
LogD (pH = 7.4)
-0.4300783
Log P
-0.43007553
Molar Refractivity
64.4899
Polarizability
25.420275
Polar Surface Area
110.52
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.49
LOG S
-1.81
Solubility (Water)
4.02e+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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