3-[4-(dihydroxyboranyl)phenyl]propanoic acid

3-[4-(dihydroxyboranyl)phenyl]propanoic acid

CAS: 166316-48-9

Formula: C9H11BO4

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

IUPAC: 3-[4-(dihydroxyboranyl)phenyl]propanoic acid

InChI: InChI=1S/C9H11BO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5,13-14H,3,6H2,(H,11,12)

Composition: C (55.72%), H (5.72%), B (5.57%), O (32.99%)

Molar Mass: 193.99

Atom Count: 25

Heavy Atom Count: 14

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	194.075039
Formal Charge	0
FSP3	0.22
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	3
InChIKey	VPSARXNVXCRDIV-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	46.51
Topological Polar Surface Area	77.76
Polarizability	19.59
Ring Count	1
Rotatable Bond Count	4

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