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HADA

CAT: 0926-DQD73310-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-DQD73310-05Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2253733-10-5
Smiles
C1=CC2=C (C=C1O) OC (=O) C (=C2) C (=O) NCC (C (=O) O) N.Cl
Molecular Formula
C13H13ClN2O6
Molecular Weight
328.7 g/mol
Controlled
No

Chemical Information

HADA hydrochloride
CAS Number2253733-10-5
PubChem CID137919867
IUPAC Name(2R)-2-amino-3-[(7-hydroxy-2-oxochromene-3-carbonyl)amino]propanoic acid;hydrochloride
Molecular FormulaC13H13ClN2O6
Molecular Weight328.70
Topological Polar Surface Area139
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count22
Formal Charge0
Complexity489
SMILES
C1=CC2=C(C=C1O)OC(=O)C(=C2)C(=O)NC[C@H](C(=O)O)N.Cl
InChI
InChI=1S/C13H12N2O6.ClH/c14-9(12(18)19)5-15-11(17)8-3-6-1-2-7(16)4-10(6)21-13(8)20;/h1-4,9,16H,5,14H2,(H,15,17)(H,18,19);1H/t9-;/m1./s1
InChIKey
PLVOEKQNBIXHDI-SBSPUUFOSA-N
Chemical Structure
2D Structure
2D structure of HADA hydrochloride
CAS: 2253733-10-5
CID: 137919867
Formula: C13H13ClN2O6
MW: 328.70
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight328.70
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass328.0462138
Monoisotopic Mass328.0462138
Topological Polar Surface Area139 Ų
Heavy Atom Count22
Formal Charge0
Complexity489
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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