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6-Hydroxymethylherniarin

CAT: 0926-SEA59779-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-SEA59779-03Size:50 mg
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CAS Number
117597-79-2
MDL Number
MFCD18452449
Smiles
CC (C (=O) N (C) CC (=O) C1=NC=CS1) N
Molecular Formula
C11H10O4
Molecular Weight
206.19 g/mol
Controlled
No

Chemical Information

6-Hydroxymethylherniarin

6-(hydroxymethyl)-7-methoxy-2H-chromen-2-one is a member of coumarins.

CAS Number117597-79-2
PubChem CID14212558
IUPAC Name6-(hydroxymethyl)-7-methoxychromen-2-one
Molecular FormulaC11H10O4
Molecular Weight206.19
XLogP1
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity274
SMILES
COC1=C(C=C2C=CC(=O)OC2=C1)CO
InChI
InChI=1S/C11H10O4/c1-14-9-5-10-7(4-8(9)6-12)2-3-11(13)15-10/h2-5,12H,6H2,1H3
InChIKey
ZYRLZLIMDGNMHZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Hydroxymethylherniarin
CAS: 117597-79-2
CID: 14212558
Formula: C11H10O4
MW: 206.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight206.19
XLogP31
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass206.05790880
Monoisotopic Mass206.05790880
Topological Polar Surface Area55.8 Ų
Heavy Atom Count15
Formal Charge0
Complexity274
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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