Molecule

ID:4875

General Information
Structure
Molecular Formula
C₁₅H₂₄N₂O₇
Molecular Mass
344.36026
Exact Mass
344.15835112
Charge
0
InChI
InChI=1S/C15H24N2O7/c1-5-7(3)9(12(18)16-8(4)14(20)21)17-13(19)10-11(24-10)15(22)23-6-2/h7-11H,5-6H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t7-,8-,9-,10-,11-/m0/s1
InChIKey
FCCIQOJEDMDETP-QHZLYTNSSA-N
Canonic Smiles
C[C@H]([C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCC)CC
Isomeric Smiles
C(=O)(OCC)[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)[C@H](CC)C)O1
Calculated Properties
JChem
Acid pKa
3.8038301
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.6038648
LogD (pH = 7.4)
-3.1659958
Log P
0.09463158
Molar Refractivity
80.4124
Polarizability
32.249615
Polar Surface Area
134.33
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.04
LOG S
-1.8
Solubility (Water)
5.49e+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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