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IDO2-IN-1

CAT: 0607-BA7833-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-BA7833-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2803768-09-2
Form
A solid
Molecular Formula
C21H21BrN10O3
Molecular Weight
541.36
Shipping Conditions
Blue ice
Storage Conditions
4°C, desiccated and protect from light.

Chemical Information

Ido2-IN-1
CAS Number2803768-09-2
PubChem CID164946715
IUPAC NameN-[[1-[2-[[4-[N'-[(3-bromophenyl)methyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]triazol-4-yl]methyl]pyridine-2-carboxamide
Molecular FormulaC21H21BrN10O3
Molecular Weight541.4
XLogP1.7
Topological Polar Surface Area168
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count35
Formal Charge0
Complexity704
SMILES
C1=CC=NC(=C1)C(=O)NCC2=CN(N=N2)CCNC3=NON=C3C(=NCC4=CC(=CC=C4)Br)NO
InChI
InChI=1S/C21H21BrN10O3/c22-15-5-3-4-14(10-15)11-25-19(28-34)18-20(30-35-29-18)24-8-9-32-13-16(27-31-32)12-26-21(33)17-6-1-2-7-23-17/h1-7,10,13,34H,8-9,11-12H2,(H,24,30)(H,25,28)(H,26,33)
InChIKey
KIIAYIPXLMATRX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ido2-IN-1
CAS: 2803768-09-2
CID: 164946715
Formula: C21H21BrN10O3
MW: 541.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight541.4
XLogP31.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass540.09815
Monoisotopic Mass540.09815
Topological Polar Surface Area168 Ų
Heavy Atom Count35
Formal Charge0
Complexity704
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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