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Chemistry

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Also known as:
Molecular Formula
C23H23N3O3S
Molecular Weight
421.5  g/mol
InChI Key
XHRLGFLGWZIPEE-LSDHQDQOSA-N

Foliglurax
1 2D Structure

Foliglurax

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-[3-[(2E)-4-nitroso-2-(5H-thieno[3,2-c]pyridin-6-ylidene)chromen-6-yl]propyl]morpholine
2.1.2 InChI
InChI=1S/C23H23N3O3S/c27-25-19-13-22(20-14-23-17(15-24-20)5-11-30-23)29-21-4-3-16(12-18(19)21)2-1-6-26-7-9-28-10-8-26/h3-5,11-15,24H,1-2,6-10H2/b22-20+
2.1.3 InChI Key
XHRLGFLGWZIPEE-LSDHQDQOSA-N
2.1.4 Canonical SMILES
C1COCCN1CCCC2=CC3=C(C=C2)OC(=C4C=C5C(=CN4)C=CS5)C=C3N=O
2.1.5 Isomeric SMILES
C1COCCN1CCCC2=CC3=C(C=C2)O/C(=C/4\C=C5C(=CN4)C=CS5)/C=C3N=O
2.2 Create Date
2016-04-09
3 Chemical and Physical Properties
Molecular Weight 421.5 g/mol
Molecular Formula C23H23N3O3S
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass421.14601278 g/mol
Monoisotopic Mass421.14601278 g/mol
Topological Polar Surface Area88.5 A^2
Heavy Atom Count30
Formal Charge0
Complexity839
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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