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MRE3008F20 50mg

CAT: 0628-A19604-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A19604-50Size:50 mg
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CAS Number
252979-43-4

Chemical Information

Mre 3008-F20

InChIKey: CJRNHKSLHHWUAB-UHFFFAOYSA-N

CAS Number252979-43-4
PubChem CID5310960
IUPAC Name1-[4-(furan-2-yl)-11-propyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea
Molecular FormulaC21H20N8O3
Molecular Weight432.4
XLogP2.5
Topological Polar Surface Area124
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity649
SMILES
CCCN1C=C2C(=N1)N=C(N3C2=NC(=N3)C4=CC=CO4)NC(=O)NC5=CC=C(C=C5)OC
InChI
InChI=1S/C21H20N8O3/c1-3-10-28-12-15-17(26-28)24-20(25-21(30)22-13-6-8-14(31-2)9-7-13)29-19(15)23-18(27-29)16-5-4-11-32-16/h4-9,11-12H,3,10H2,1-2H3,(H2,22,24,25,26,30)
InChIKey
CJRNHKSLHHWUAB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mre 3008-F20
CAS: 252979-43-4
CID: 5310960
Formula: C21H20N8O3
MW: 432.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight432.4
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass432.16583653
Monoisotopic Mass432.16583653
Topological Polar Surface Area124 Ų
Heavy Atom Count32
Formal Charge0
Complexity649
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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