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(3-{8-oxatricyclo[7.4.0.0²,?]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl}phenyl)boronic acid

(3-{8-oxatricyclo[7.4.0.0²,?]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl}phenyl)boronic acid

CAS: 2229864-76-8

Formula: C18H13BO3

SMILES: OB(O)C1=CC=CC(=C1)C1=CC=CC2=C1C1=C(O2)C=CC=C1

IUPAC: (3-{8-oxatricyclo[7.4.0.0²,?]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl}phenyl)boronic acid

InChI: InChI=1S/C18H13BO3/c20-19(21)13-6-3-5-12(11-13)14-8-4-10-17-18(14)15-7-1-2-9-16(15)22-17/h1-11,20-21H

Composition: C (75.04%), H (4.55%), B (3.75%), O (16.66%)

Molar Mass: 288.11

Atom Count: 35

Heavy Atom Count: 22

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 0
Exact Mass 288.095774
Formal Charge 0
FSP3 0
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 2
InChIKey KSGKFOWCAULVDG-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 80.91
Topological Polar Surface Area 53.6
Polarizability 36.6
Ring Count 4
Rotatable Bond Count 2

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