Molecule

ID:3103

General Information
Structure
Molecular Formula
C₁₆H₂₄N₂O₄
Molecular Mass
308.37276
Exact Mass
308.17360726
Charge
0
InChI
InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13-,14+/m1/s1
InChIKey
VGGGPCQERPFHOB-MCIONIFRSA-N
Canonic Smiles
O[C@H](C(=O)N[C@@H](C(=O)O)CC(C)C)[C@@H](Cc1ccccc1)N
Isomeric Smiles
CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7260025
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-1.1024202
LogD (pH = 7.4)
-1.1396116
Log P
-1.0995758
Molar Refractivity
82.0498
Polarizability
32.62761
Polar Surface Area
112.65
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.2
LOG S
-2.38
Solubility (Water)
1.29e+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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