Molecule

ID:79796

General Information
Structure
Molecular Formula
C₂₉H₃₆N₂O₇
Molecular Mass
524.60534
Exact Mass
524.2522515
Charge
0
InChI
InChI=1S/C29H36N2O7/c1-28(2,3)38-27(35)31-16-18(37-29(31,4)5)14-15-24(25(32)33)30-26(34)36-17-23-21-12-8-6-10-19(21)20-11-7-9-13-22(20)23/h6-13,18,23-24H,14-17H2,1-5H3,(H,30,34)(H,32,33)/t18-,24+/m1/s1
InChIKey
KUPOJGPFHOHVKW-KOSHJBKYSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)CC[C@@H]1CN(C(O1)(C)C)C(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
OC(=O)[C@H](CC[C@@H]1CN(C(O1)(C)C)C(=O)OC(C)(C)C)NC(=O)OCC1c2c(cccc2)c2c1cccc2
Calculated Properties
JChem
Acid pKa
3.647845
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.764403
LogD (pH = 7.4)
1.2878455
Log P
4.6135845
Molar Refractivity
140.4763
Polarizability
56.130444
Polar Surface Area
114.4
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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