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3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic acid

3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic acid

CAS: 20825-89-2

Formula: C10H10O4

SMILES: OC(=O)C1=CC=C2OCCCOC2=C1

IUPAC: 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic acid

InChI: InChI=1S/C10H10O4/c11-10(12)7-2-3-8-9(6-7)14-5-1-4-13-8/h2-3,6H,1,4-5H2,(H,11,12)

Composition: C (61.85%), H (5.19%), O (32.96%)

Molar Mass: 194.186

Atom Count: 24

Heavy Atom Count: 14

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 194.057908802
Formal Charge 0
FSP3 0.3
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 1
InChIKey MQSSBVLREFSMDP-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 49.14
Topological Polar Surface Area 55.76
Polarizability 18.86
Ring Count 2
Rotatable Bond Count 1

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