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Chemistry

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Also known as:
Molecular Formula
C16H23N5O
Molecular Weight
301.39  g/mol
InChI Key
JWXDRFUZDKKGDV-VAWYXSNFSA-N

Tegaserod
1 2D Structure

Tegaserod

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-[[(Z)-(5-methoxyindol-3-ylidene)methyl]amino]-2-pentylguanidine
2.1.2 InChI
InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,20H,3-5,8H2,1-2H3,(H3,17,18,21)/b12-11+
2.1.3 InChI Key
JWXDRFUZDKKGDV-VAWYXSNFSA-N
2.1.4 Canonical SMILES
CCCCCN=C(N)NNC=C1C=NC2=C1C=C(C=C2)OC
2.1.5 Isomeric SMILES
CCCCCN=C(N)NN/C=C/1\C=NC2=C1C=C(C=C2)OC
2.2 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 301.39 g/mol
Molecular Formula C16H23N5O
XLogP32.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass301.19026037 g/mol
Monoisotopic Mass301.19026037 g/mol
Topological Polar Surface Area84 A^2
Heavy Atom Count22
Formal Charge0
Complexity432
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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DOSAGE - TABLET;ORAL - EQ 2MG BASE

USFDA APPLICATION NUMBER - 21200

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DOSAGE - TABLET;ORAL - EQ 6MG BASE

USFDA APPLICATION NUMBER - 21200

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