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Compound EN300-26811

CAT: 0931-TPL0423-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-TPL0423-01Size:100 mg
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CAS Number
2000-54-6
Bioactivity
Compound EN300-26811, with CAS No. 2000-54-6, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound EN300-26811 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
Smiles
[O-][N+](=O)C1=CC=CC(NC(=O)NC2=CC=CC=C2)=C1
Molecular Formula
C13H11N3O3
Molecular Weight
257.249
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-(3-Nitrophenyl)-3-phenylurea
CAS Number2000-54-6
PubChem CID302800
IUPAC Name1-(3-nitrophenyl)-3-phenylurea
Molecular FormulaC13H11N3O3
Molecular Weight257.24
XLogP2.9
Topological Polar Surface Area87
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count19
Formal Charge0
Complexity324
SMILES
C1=CC=C(C=C1)NC(=O)NC2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H11N3O3/c17-13(14-10-5-2-1-3-6-10)15-11-7-4-8-12(9-11)16(18)19/h1-9H,(H2,14,15,17)
InChIKey
MKGHYUVMRJIWPW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(3-Nitrophenyl)-3-phenylurea
CAS: 2000-54-6
CID: 302800
Formula: C13H11N3O3
MW: 257.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight257.24
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass257.08004122
Monoisotopic Mass257.08004122
Topological Polar Surface Area87 Ų
Heavy Atom Count19
Formal Charge0
Complexity324
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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GTR19270227-01Compound EN300-24520
GTR19270223-01Compound EN300-113927
GTR19270222-01Compound EN300-219925
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