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isoquinolin-5-ylboronic acid

isoquinolin-5-ylboronic acid

CAS: 371766-08-4

Formula: C9H8BNO2

SMILES: OB(O)C1=C2C=CN=CC2=CC=C1

IUPAC: (isoquinolin-5-yl)boronic acid

InChI: InChI=1S/C9H8BNO2/c12-10(13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6,12-13H

Composition: C (62.49%), H (4.66%), B (6.25%), N (8.10%), O (18.50%)

Molar Mass: 172.98

Atom Count: 21

Heavy Atom Count: 13

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 173.064809
Formal Charge 0
FSP3 0
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 2
InChIKey XKEYHBLSCGBBGU-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 44.9
Topological Polar Surface Area 53.35
Polarizability 20.17
Ring Count 2
Rotatable Bond Count 1

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97% <7 Days 371766-08-4 $9.32-$408.83$9.32$10.35$24.84$86.94$167.67$408.83
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97% <5 Days 371766-08-4 $26.48-$783.08$26.48$50.44$209.33$384.61$783.08
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95% <4 Days 371766-08-4 $58.65-$1,518.00$58.65$232.30$1,518.00
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