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839718-49-9 | 3-Cyclobutene-1,2-dione, 3-(1-amino-2-phenylethyl)-4-hydroxy-
CAS No: 839718-49-9 Catalog No: AG004QJ1 MDL No:
Product Description
Catalog Number:
AG004QJ1
Chemical Name:
3-Cyclobutene-1,2-dione, 3-(1-amino-2-phenylethyl)-4-hydroxy-
CAS Number:
839718-49-9
Molecular Formula:
C12H11NO3
Molecular Weight:
217.2206
IUPAC Name:
3-(1-amino-2-phenylethyl)-4-hydroxycyclobut-3-ene-1,2-dione
InChI:
InChI=1S/C12H11NO3/c13-8(6-7-4-2-1-3-5-7)9-10(14)12(16)11(9)15/h1-5,8,14H,6,13H2
InChI Key:
GDJCFPHJJPBAEU-UHFFFAOYSA-N
SMILES:
NC(C1=C(O)C(=O)C1=O)Cc1ccccc1
Properties
Complexity:
353
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
217.074g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
217.224g/mol
Monoisotopic Mass:
217.074g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
80.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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