Molecule

ID:136168

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₇NO₅
Molecular Mass
398.4575889
Exact Mass
398.18595786
Charge
0
InChI
InChI=1S/C23H27NO5/c1-14(29-23(2,3)4)20(21(25)26)24-22(27)28-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,14,19-20H,13H2,1-4H3,(H,24,27)(H,25,26)/t14-,20+/m1/s1/i24+1
InChIKey
LZOLWEQBVPVDPR-JFUFHFQJSA-N
Canonic Smiles
O=C([15NH][C@@H]([C@H](OC(C)(C)C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C[C@H]([C@@H](C(=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.8729453
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.480286
LogD (pH = 7.4)
0.88470966
Log P
4.112068
Molar Refractivity
109.0964
Polarizability
43.894363
Polar Surface Area
84.86
Rotatable Bonds
8
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
References
Bioactivity
Navigation