4-(3,4-Dihydroxy-2-oxo-butylamino)-benzonitrile

4-(3,4-Dihydroxy-2-oxo-butylamino)-benzonitrile
Compound Structure:
Synonyms: 4-(3,4-Dihydroxy-2-oxo-butylamino)-benzonitrile
Compound ID: NMPC-388
PubChem ID:

582959
Molecular Formula: C11H12N2O3
Canonical SMILES: C1=CC(=CC=C1C#N)NCC(=O)C(CO)O
InChIKey: KXYMGYWTHOHAHZ-UHFFFAOYSA-N
About the compound:
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

220.22 g/mol

XLogP3-AA

0.6

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

5

Rotatable Bond Count

5

Exact Mass

220.08479225 g/mol

Monoisotopic Mass

220.08479225 g/mol

Topological Polar Surface Area

93.4Ų

Heavy Atom Count

16

Formal Charge

0

Complexity

276

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

1

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem                                                         
Source Species: Syzygium guineense
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