Molecule

ID:112068

General Information
Structure
MolImage
Molecular Formula
C₃₀H₂₆N₂O₆
Molecular Mass
510.53724
Exact Mass
510.17908656
Charge
0
InChI
InChI=1S/C30H26N2O6/c1-18-27(30(35)38-17-19-8-4-2-5-9-19)28(21-12-13-25(33)24(15-21)32(36)37)29-23(31-18)14-22(16-26(29)34)20-10-6-3-7-11-20/h2-13,15,22,28,31,33H,14,16-17H2,1H3
InChIKey
GLHPGZLPYRNVAR-UHFFFAOYSA-N
Canonic Smiles
O=C(C1=C(C)NC2=C(C1c1ccc(c(c1)[N+](=O)[O-])O)C(=O)CC(C2)c1ccccc1)OCc1ccccc1
Isomeric Smiles
CC1=C(C(c2ccc(O)c(c2)[N+](=O)[O-])C2=C(CC(CC2=O)c2ccccc2)N1)C(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
6.38316
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
4.8591495
LogD (pH = 7.4)
3.9048524
Log P
4.922387
Molar Refractivity
144.9315
Polarizability
54.11003
Polar Surface Area
121.45
Rotatable Bonds
7
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
References
Bioactivity
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