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SRPIN-803

CAT: 0013-GTR19199609-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19199609-02Size:50 mg
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Description
SRPIN-803
CAS Number
380572-02-1
Field of Research
Cell Biology, Metabolism Research, Stem Cell & Developmental Biology
Smiles
N=C1N2C (SC (C (F) (F) F) =N2) =NC (=O) C1=CC3=CC (OC) =C (O) C=C3
Molecular Formula
C14H9F3N4O3S
Molecular Weight
370.31
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Srpin-803
CAS Number380572-02-1
PubChem CID1233980
IUPAC Name5-amino-6-[(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Molecular FormulaC14H9F3N4O3S
Molecular Weight370.31
XLogP1.8
Topological Polar Surface Area123
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count2
Heavy Atom Count25
Formal Charge0
Complexity865
SMILES
COC1=CC(=CC2=C(N3C(=NC2=O)SC(=N3)C(F)(F)F)N)C=CC1=O
InChI
InChI=1S/C14H9F3N4O3S/c1-24-9-5-6(2-3-8(9)22)4-7-10(18)21-13(19-11(7)23)25-12(20-21)14(15,16)17/h2-5H,18H2,1H3
InChIKey
JCSNCMXWHKOYJB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Srpin-803
CAS: 380572-02-1
CID: 1233980
Formula: C14H9F3N4O3S
MW: 370.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight370.31
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count2
Exact Mass370.03474582
Monoisotopic Mass370.03474582
Topological Polar Surface Area123 Ų
Heavy Atom Count25
Formal Charge0
Complexity865
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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