Molecule

ID:129982

General Information
Structure
MolImage
Molecular Formula
C₃₀H₂₀N₄O₆
Molecular Mass
532.503
Exact Mass
532.13828438
Charge
0
InChI
InChI=1S/C30H20N4O6/c35-27-17(11-21-25-15(9-23(29(37)38)33(21)27)13-5-1-3-7-19(13)31-25)18-12-22-26-16(14-6-2-4-8-20(14)32-26)10-24(30(39)40)34(22)28(18)36/h1-8,11-12,23-24,31-32H,9-10H2,(H,37,38)(H,39,40)/t23-,24-/m0/s1
InChIKey
LOHPAPKRMNSIDN-ZEQRLZLVSA-N
Canonic Smiles
OC(=O)[C@@H]1Cc2c(C3=C/C(=C\4/C=C5N(C4=O)[C@@H](Cc4c5[nH]c5c4cccc5)C(=O)O)/C(=O)N13)[nH]c1c2cccc1
Isomeric Smiles
C1[C@H](N2C(=C/C(=C\3/C=C4c5c(C[C@H](N4C3=O)C(=O)O)c3ccccc3[nH]5)/C2=O)c2c1c1ccccc1[nH]2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.247737
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-2.4037635
LogD (pH = 7.4)
-5.2350383
Log P
1.4850895
Molar Refractivity
144.8486
Polarizability
56.045227
Polar Surface Area
146.8
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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