Molecule

ID:54832

General Information
Structure
Molecular Formula
C₁₈H₂₇NO₅
Molecular Mass
337.41068
Exact Mass
337.18892297
Charge
0
InChI
InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13+,14+,15+,18+/m0/s1
InChIKey
BTHCJHQOYFUIMG-BQSAVQNUSA-N
Canonic Smiles
C/C=C\1/C[C@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3CC2
Isomeric Smiles
[C@H]12N3CC[C@H]1OC(=O)/C(=C\C)/C[C@@H]([C@](C(=O)OC[C@H]2CC3)(O)C)C
Calculated Properties
JChem
Acid pKa
12.37249
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.4944031
LogD (pH = 7.4)
0.103853315
Log P
1.7012302
Molar Refractivity
88.8428
Polarizability
35.17011
Polar Surface Area
76.07
Rotatable Bonds
0
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