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cromolyn sodium

cromolyn sodium

CAS: 15826-37-6

Formula: C23H14Na2O11

SMILES: OC(COC1=C2C(=O)C=C(OC2=CC=C1)C(=O)O[Na])COC1=C2C(=O)C=C(OC2=CC=C1)C(=O)O[Na]

IUPAC: sodium 5-[2-hydroxy-3-({4-oxo-2-[(sodiooxy)carbonyl]-4H-chromen-5-yl}oxy)propoxy]-4-oxo-4H-chromene-2-carboxylate

InChI: InChI=1S/C23H16O11.2Na/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30;;/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30);;/q;2*+1/p-2

Composition: C (53.92%), H (2.75%), Na (8.97%), O (34.35%)

Molar Mass: 512.334

Atom Count: 50

Heavy Atom Count: 36

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 0
Exact Mass 512.03314983
Formal Charge 0
FSP3 0.13
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 9
Hydrogen Bond Donor Count 1
InChIKey VLARUOGDXDTHEH-UHFFFAOYSA-L
Lipinski's Rule of Five
Molar Refractivity 112.25
Topological Polar Surface Area 143.89
Polarizability 46.76
Ring Count 4
Rotatable Bond Count 10

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