Almokalant 5mg

CAT: 0628-A20144-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0628-A20144-5Size:5 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

123955-10-2

Chemical Information

Almokalant

structure given in first source

CAS Number	123955-10-2
PubChem CID	3033962
IUPAC Name	4-[3-[ethyl(3-propylsulfinylpropyl)amino]-2-hydroxypropoxy]benzonitrile
Molecular Formula	C18H28N2O3S
Molecular Weight	352.5
XLogP	1.7
Topological Polar Surface Area	92.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	12
Heavy Atom Count	24
Formal Charge	0
Complexity	402

SMILES

CCCS(=O)CCCN(CC)CC(COC1=CC=C(C=C1)C#N)O

InChI

InChI=1S/C18H28N2O3S/c1-3-11-24(22)12-5-10-20(4-2)14-17(21)15-23-18-8-6-16(13-19)7-9-18/h6-9,17,21H,3-5,10-12,14-15H2,1-2H3

InChIKey

ZMHOBBKJBYLXFR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 123955-10-2

CID: 3033962

Formula: C18H28N2O3S

MW: 352.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	352.5
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	12
Exact Mass	352.18206393
Monoisotopic Mass	352.18206393
Topological Polar Surface Area	92.8 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	402
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
GTR19204072-01	Almokalant