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MSP3

CAT: 0926-VXC96863-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-VXC96863-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1820968-63-5
Smiles
COC1=C (C=CC (=C1) CNC (=O) CCCC2=CC=CS2) O
Molecular Formula
C16H19NO3S
Molecular Weight
305.4 g/mol
Controlled
No

Chemical Information

Msp-3
CAS Number1820968-63-5
PubChem CID118472039
IUPAC NameN-[(4-hydroxy-3-methoxyphenyl)methyl]-4-thiophen-2-ylbutanamide
Molecular FormulaC16H19NO3S
Molecular Weight305.4
XLogP2.6
Topological Polar Surface Area86.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count21
Formal Charge0
Complexity327
SMILES
COC1=C(C=CC(=C1)CNC(=O)CCCC2=CC=CS2)O
InChI
InChI=1S/C16H19NO3S/c1-20-15-10-12(7-8-14(15)18)11-17-16(19)6-2-4-13-5-3-9-21-13/h3,5,7-10,18H,2,4,6,11H2,1H3,(H,17,19)
InChIKey
HCUVEUVIUAJXRB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Msp-3
CAS: 1820968-63-5
CID: 118472039
Formula: C16H19NO3S
MW: 305.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight305.4
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass305.10856464
Monoisotopic Mass305.10856464
Topological Polar Surface Area86.8 Ų
Heavy Atom Count21
Formal Charge0
Complexity327
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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