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NMS-E973 10mM * 1mL in DMSO

CAT: 0628-A14292-10mM-DSize: 10 mM x 1mL in DMSODry Ice: NoHazardous: No
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CAT#:0628-A14292-10mM-DSize:10 mM x 1mL in DMSO
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CAS Number
1253584-84-7

Chemical Information

Nms-E973

structure in first source

CAS Number1253584-84-7
PubChem CID135566652
IUPAC Name5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-(1-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
Molecular FormulaC22H22N4O7
Molecular Weight454.4
XLogP2.9
Topological Polar Surface Area154
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity676
SMILES
CN1CCC(CC1)NC(=O)C2=NOC(=C2)C3=C(C=C(C=C3OC4=CC=C(C=C4)[N+](=O)[O-])O)O
InChI
InChI=1S/C22H22N4O7/c1-25-8-6-13(7-9-25)23-22(29)17-12-20(33-24-17)21-18(28)10-15(27)11-19(21)32-16-4-2-14(3-5-16)26(30)31/h2-5,10-13,27-28H,6-9H2,1H3,(H,23,29)
InChIKey
YLQODGGPIHWTHR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nms-E973
CAS: 1253584-84-7
CID: 135566652
Formula: C22H22N4O7
MW: 454.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.4
XLogP32.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass454.14884905
Monoisotopic Mass454.14884905
Topological Polar Surface Area154 Ų
Heavy Atom Count33
Formal Charge0
Complexity676
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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A14292-10NMS-E973 10mg
A14292-50NMS-E973 50mg
A14292-200NMS-E973 200mg
A14292-100NMS-E973 100mg
A14292-5NMS-E973 5mg
A14292-2NMS-E973 2mg
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