BIAdb NSC 186305 2823

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BIAdb NSC 186305 2823
Systematic (IUPAC) name
N-[1,2,3-trimethoxy-9-oxo-10-(phenylmethylsulfanyl)-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamide
Identifiers
CAS number	?
ATC code	?
PubChem	99713
Chemical data
Formula	C₂₈H₂₉NO₅S
Mol. mass	491.59856
SMILES	eMolecules & PubChem
Pharmacokinetic data
Bioavailability	?
Metabolism	?
Half life	?
Excretion	?
Therapeutic considerations
Pregnancy cat.	?
Legal status
Routes	?

Description

N/A

Unknown

*Molecular Weight

491.59856

*Exact Mass

491.176644

*Molecular Formula

C₂₈H₂₉NO₅S

*IUPAC NAME

N-[1,2,3-trimethoxy-9-oxo-10-(phenylmethylsulfanyl)-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamide

*Canonical Smiles

CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SCC4=CC=CC=C4)OC)OC)OC

*Isomeric Smiles

N/A

*XLogP

4.1

*Hydrogen bond donor

1

*Hydrogen bond acceptor

5

*Rotational Bond Count

7

*Topological Polar Surface Area

73.9