Molecule

ID:130691

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉NO₅
Molecular Mass
305.32576
Exact Mass
305.12632271
Charge
0
InChI
InChI=1S/C16H19NO5/c1-17-10-5-6-12(17)14(15(19)20)13(8-10)22-16(21)9-3-2-4-11(18)7-9/h2-4,7,10,12-14,18H,5-6,8H2,1H3,(H,19,20)/t10-,12+,13-,14+/m0/s1
InChIKey
XCJJCRPRQYXLRE-AHLTXXRQSA-N
Canonic Smiles
Oc1cccc(c1)C(=O)O[C@H]1C[C@@H]2CC[C@H]([C@H]1C(=O)O)N2C
Isomeric Smiles
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c1cccc(c1)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9218812
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.8990586
LogD (pH = 7.4)
-0.90885454
Log P
-0.8987068
Molar Refractivity
78.3722
Polarizability
30.721449
Polar Surface Area
87.07
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation