Molecule

ID:127198

General Information
Structure
MolImage
Molecular Formula
C₃₀H₁₉NO₉
Molecular Mass
537.47316
Exact Mass
537.10598119
Charge
0
InChI
InChI=1S/C30H19NO9/c1-12-19(28(37)38)27(39-2)13-7-5-3-4-6-8-18-29(12)30(13,40-29)14-11-17(34)22-23(24(14)31-18)26(36)21-16(33)10-9-15(32)20(21)25(22)35/h3-4,9-13,18,31-34H,1-2H3,(H,37,38)/t12-,13+,18-,29-,30+/m0/s1
InChIKey
AFMYMMXSQGUCBK-NIHMTDANSA-N
Canonic Smiles
COC1=C(C(=O)O)[C@H](C)[C@]23[C@]4([C@@H]1C#CC=CC#C[C@H]3Nc1c4cc(O)c3c1C(=O)c1c(C3=O)c(O)ccc1O)O2
Isomeric Smiles
C[C@H]1C(=C([C@H]2C#CC=CC#C[C@@H]3[C@@]41[C@]2(O4)c1cc(c2c(c1N3)C(=O)c1c(ccc(c1C2=O)O)O)O)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3683228
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
2.6608746
LogD (pH = 7.4)
1.3679999
Log P
4.7787056
Molar Refractivity
144.1659
Polarizability
52.14825
Polar Surface Area
165.92
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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