Molecule

ID:135615

General Information
Structure
MolImage
Molecular Formula
C₃₁H₃₀N₂O₆
Molecular Mass
528.5665178
Exact Mass
528.20445648
Charge
0
InChI
InChI=1S/C31H30N2O6/c1-31(2,3)39-30(37)33-17-19(20-10-8-9-15-27(20)33)16-26(28(34)35)32-29(36)38-18-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25/h4-15,17,25-26H,16,18H2,1-3H3,(H,32,36)(H,34,35)/t26-/m0/s1/i32+1,33+1
InChIKey
ADOHASQZJSJZBT-QYIMINGJSA-N
Canonic Smiles
O=C([15NH][C@H](C(=O)O)Cc1c[15n](c2c1cccc2)C(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
CC(C)(C)OC(=O)[15n]1cc(c2c1cccc2)C[C@@H](C(=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
Calculated Properties
JChem
Acid pKa
3.5292902
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.8299673
LogD (pH = 7.4)
2.4270358
Log P
5.793465
Molar Refractivity
144.9821
Polarizability
58.751083
Polar Surface Area
106.86
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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