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4-[(3-hydroxypropyl)carbamoyl]phenylboronic acid

4-[(3-hydroxypropyl)carbamoyl]phenylboronic acid

CAS: 913835-29-7

Formula: C10H14BNO4

SMILES: OCCCNC(=O)C1=CC=C(C=C1)B(O)O

IUPAC: {4-[(3-hydroxypropyl)carbamoyl]phenyl}boronic acid

InChI: InChI=1S/C10H14BNO4/c13-7-1-6-12-10(14)8-2-4-9(5-3-8)11(15)16/h2-5,13,15-16H,1,6-7H2,(H,12,14)

Composition: C (53.85%), H (6.33%), B (4.85%), N (6.28%), O (28.69%)

Molar Mass: 223.04

Atom Count: 30

Heavy Atom Count: 16

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 223.101588
Formal Charge 0
FSP3 0.3
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 4
InChIKey VDMQHVJGIAQUHA-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 55.74
Topological Polar Surface Area 89.79
Polarizability 22.54
Ring Count 1
Rotatable Bond Count 5

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