Molecule

ID:3205

General Information
Structure
Molecular Formula
C₁₄H₁₉N₃O₅
Molecular Mass
309.31776
Exact Mass
309.13247072
Charge
0
InChI
InChI=1S/C14H19N3O5/c15-10(7-18)13-16-11(14(22)17(13)6-12(20)21)5-8-1-3-9(19)4-2-8/h1-4,10-11,13,16,18-19H,5-7,15H2,(H,20,21)/t10-,11+,13+/m1/s1
InChIKey
IOOVFQXJDCDSOE-MDZLAQPJSA-N
Canonic Smiles
OC[C@H]([C@H]1N[C@H](C(=O)N1CC(=O)O)Cc1ccc(cc1)O)N
Isomeric Smiles
N[C@H](CO)[C@H]1N[C@@H](Cc2ccc(O)cc2)C(=O)N1CC(=O)O
Calculated Properties
JChem
Acid pKa
3.466728
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-3.2133026
LogD (pH = 7.4)
-3.299781
Log P
-3.2137315
Molar Refractivity
76.2529
Polarizability
30.419031
Polar Surface Area
136.12
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.39
LOG S
-1.72
Solubility (Water)
5.93e+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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