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5-Hydroxydeferasirox

CAT: 0926-ZVA74612-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-ZVA74612-01Size:10 mg
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CAS Number
524746-12-1
Smiles
C1=CC=C (C (=C1) C2=NC (=NN2C3=CC=C (C=C3) C (=O) O) C4=C (C=CC (=C4) O) O) O
Molecular Formula
C21H15N3O5
Molecular Weight
389.4 g/mol
Controlled
No

Chemical Information

5-Hydroxydeferasirox
CAS Number524746-12-1
PubChem CID135449920
IUPAC Name4-[3-(2,5-dihydroxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid
Molecular FormulaC21H15N3O5
Molecular Weight389.4
XLogP3.4
Topological Polar Surface Area129
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity571
SMILES
C1=CC=C(C(=C1)C2=NC(=NN2C3=CC=C(C=C3)C(=O)O)C4=C(C=CC(=C4)O)O)O
InChI
InChI=1S/C21H15N3O5/c25-14-9-10-18(27)16(11-14)19-22-20(15-3-1-2-4-17(15)26)24(23-19)13-7-5-12(6-8-13)21(28)29/h1-11,25-27H,(H,28,29)
InChIKey
OBWFHDNXHWBASZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Hydroxydeferasirox
CAS: 524746-12-1
CID: 135449920
Formula: C21H15N3O5
MW: 389.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight389.4
XLogP33.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass389.10117059
Monoisotopic Mass389.10117059
Topological Polar Surface Area129 Ų
Heavy Atom Count29
Formal Charge0
Complexity571
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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