trioxsalen

trioxsalen

CAS: 3902-71-4

Formula: C14H12O3

SMILES: CC1=CC2=C(O1)C(C)=C1OC(=O)C=C(C)C1=C2

IUPAC: 2,5,9-trimethyl-7H-furo[3,2-g]chromen-7-one

InChI: InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3

Composition: C (73.67%), H (5.30%), O (21.03%)

Molar Mass: 228.247

Atom Count: 29

Heavy Atom Count: 17

Properties
Properties
Common Names 2',4,8-trimethylpsoralen; 4,5',8-trimethylpsoralen; 4,5',8-trimethylpsoralene; 4,8,5'-trimethylpsoralen; benzofuran derivative; icn brand of trioxsalen; lactone; trimethylpsoralen; trioxisaleno; trioxisalenum; trioxsalen; trioxsalen (substance); trioxsalen preparation; trioxysalen; trioxysalene; trioxysalenum; trisoralen
Aromatic Ring Count 3
Asymmetric Atom Count 0
Exact Mass 228.078644246
Formal Charge 0
FSP3 0.21
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 1
Hydrogen Bond Donor Count 0
InChIKey FMHHVULEAZTJMA-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 64.86
Topological Polar Surface Area 39.44
Polarizability 25.37
Ring Count 3
Rotatable Bond Count 0

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