Molecule

ID:6204

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₃N₃O₄
Molecular Mass
309.36082
Exact Mass
309.16885623
Charge
0
InChI
InChI=1S/C15H23N3O4/c1-10-8-18(15(21)16-14(10)20)13-7-11(19)12(22-13)9-17-5-3-2-4-6-17/h8,11-13,19H,2-7,9H2,1H3,(H,16,20,21)/t11-,12+,13+/m0/s1
InChIKey
GMOUOGHZJCSNOZ-YNEHKIRRSA-N
Canonic Smiles
O[C@H]1C[C@@H](O[C@@H]1CN1CCCCC1)n1cc(C)c(=O)[nH]c1=O
Isomeric Smiles
C1CCCCN1C[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
9.982479
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.5706341
LogD (pH = 7.4)
-0.8604511
Log P
0.22581457
Molar Refractivity
79.2808
Polarizability
31.254946
Polar Surface Area
82.11
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.15
LOG S
-1.08
Solubility (Water)
2.55e+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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