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3-{[2-(dimethylamino)ethyl]carbamoyl}phenylboronic acid

3-{[2-(dimethylamino)ethyl]carbamoyl}phenylboronic acid

CAS: 850567-31-6

Formula: C11H17BN2O3

SMILES: CN(C)CCNC(=O)C1=CC=CC(=C1)B(O)O

IUPAC: (3-{[2-(dimethylamino)ethyl]carbamoyl}phenyl)boronic acid

InChI: InChI=1S/C11H17BN2O3/c1-14(2)7-6-13-11(15)9-4-3-5-10(8-9)12(16)17/h3-5,8,16-17H,6-7H2,1-2H3,(H,13,15)

Composition: C (55.96%), H (7.26%), B (4.58%), N (11.87%), O (20.33%)

Molar Mass: 236.08

Atom Count: 34

Heavy Atom Count: 17

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 236.133222
Formal Charge 0
FSP3 0.36
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 3
InChIKey WGZQGJKHTBTXLD-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 62.6
Topological Polar Surface Area 72.8
Polarizability 25.26
Ring Count 1
Rotatable Bond Count 5

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