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KLK7 modulator-1

CAT: 0013-GTR19275001-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19275001-02Size:10 mg
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Description
KLK7 modulator-1 is a regulator of KLK7.
CAS Number
342594-95-0
Smiles
O=C1OC (=NC=2SC3=C (C12) CCCC3) C=4C=CC=CC4F
Molecular Formula
C16H12FNO2S
Molecular Weight
301.34
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-(2-Fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
CAS Number342594-95-0
PubChem CID828421
IUPAC Name2-(2-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
Molecular FormulaC16H12FNO2S
Molecular Weight301.3
XLogP4.3
Topological Polar Surface Area66.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count21
Formal Charge0
Complexity469
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(OC3=O)C4=CC=CC=C4F
InChI
InChI=1S/C16H12FNO2S/c17-11-7-3-1-5-9(11)14-18-15-13(16(19)20-14)10-6-2-4-8-12(10)21-15/h1,3,5,7H,2,4,6,8H2
InChIKey
HDQZJWISFBAGPN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(2-Fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
CAS: 342594-95-0
CID: 828421
Formula: C16H12FNO2S
MW: 301.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight301.3
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass301.05727796
Monoisotopic Mass301.05727796
Topological Polar Surface Area66.9 Ų
Heavy Atom Count21
Formal Charge0
Complexity469
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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