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3-Phenylpropanoic acid; Nitrile

AlkaPlorer ID: AK081579

Synonym: Benzenepropanenitrile, Hydrocinnamonitrile, 1-Cyano-2-phenylethane

IUPAC Name: 3-phenylpropanenitrile

Structure

SMILES: N#CCCC1=CC=CC=C1

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InChI: InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2

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InChIKey: ACRWYXSKEHUQDB-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Nasturtium officinale Nasturtium Brassicaceae Brassicales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 131.17799999999997

TPSA？: 23.79

MolLogP？: 2.14278

Number of H-Donors: 0

Number of H-Acceptors: 1

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT015624 N#CCCc1ccccc1>>N=C(O)CCc1ccccc1 MNXR172845
AKRT015625 N#CCCc1ccccc1>>NC(=O)CCc1ccccc1 enzymemap_84504
AKRT015626 N#CCCc1ccccc1>>O/N=C\CCc1ccccc1 MNXR133011
AKRT015627 N#CCCc1ccccc1>>O=C(O)CCc1ccccc1 RXN-18229
AKRT015628 N#CCCc1ccccc1>>O=S(=O)(O)O/N=C(/S)CCc1ccccc1 MNXR183809
AKRT022283 O/N=C\CCc1ccccc1>>N#CCCc1ccccc1 enzymemap_86601
AKRT023680 O=CCCc1ccccc1>>N#CCCc1ccccc1 retrobiocat_868
AKRT023901 O=S(=O)(O)O/N=C(\S)CCc1ccccc1>>N#CCCc1ccccc1 RXN-18228
AKRT024851 ON=CCCc1ccccc1>>N#CCCc1ccccc1 enzymemap_86604