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3-(pent-4-ynamido)phenylboronic acid

3-(pent-4-ynamido)phenylboronic acid

CAS: 1392407-74-7

Formula: C11H12BNO3

SMILES: OB(O)C1=CC(NC(=O)CCC#C)=CC=C1

IUPAC: [3-(pent-4-ynamido)phenyl]boronic acid

InChI: InChI=1S/C11H12BNO3/c1-2-3-7-11(14)13-10-6-4-5-9(8-10)12(15)16/h1,4-6,8,15-16H,3,7H2,(H,13,14)

Composition: C (60.88%), H (5.57%), B (4.98%), N (6.45%), O (22.12%)

Molar Mass: 217.03

Atom Count: 28

Heavy Atom Count: 16

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 217.091023
Formal Charge 0
FSP3 0.18
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 3
InChIKey IRSBVOCSDOYNOX-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 57.76
Topological Polar Surface Area 69.56
Polarizability 22.84
Ring Count 1
Rotatable Bond Count 4

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