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4-[(2H-1,2,3,4-tetrazol-5-yl)carbamoyl]phenylboronic acid hydrochloride

4-[(2H-1,2,3,4-tetrazol-5-yl)carbamoyl]phenylboronic acid hydrochloride

CAS: 850568-31-9

Formula: C8H9BClN5O3

SMILES: Cl.OB(O)C1=CC=C(C=C1)C(=O)NC1=NNN=N1

IUPAC: {4-[(2H-1,2,3,4-tetrazol-5-yl)carbamoyl]phenyl}boronic acid hydrochloride

InChI: InChI=1S/C8H8BN5O3.ClH/c15-7(10-8-11-13-14-12-8)5-1-3-6(4-2-5)9(16)17;/h1-4,16-17H,(H2,10,11,12,13,14,15);1H

Composition: C (35.66%), H (3.37%), B (4.01%), Cl (13.16%), N (25.99%), O (17.81%)

Molar Mass: 269.45

Atom Count: 27

Heavy Atom Count: 18

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 269.048697
Formal Charge 0
FSP3 0
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 4
InChIKey AZODLVUFJXZNTC-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 58.03
Topological Polar Surface Area 124.02
Polarizability 21.33
Ring Count 2
Rotatable Bond Count 3

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