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127196-36-5 | 3-Butene-1,2-diol, 4-(2-quinoxalinyl)-, [S-(E)]- (9CI)
CAS No: 127196-36-5 Catalog No: AG000WQS MDL No:MFCD09952282
Product Description
Catalog Number:
AG000WQS
Chemical Name:
3-Butene-1,2-diol, 4-(2-quinoxalinyl)-, [S-(E)]- (9CI)
CAS Number:
127196-36-5
Molecular Formula:
C12H12N2O2
Molecular Weight:
216.2359
MDL Number:
MFCD09952282
IUPAC Name:
(E,2S)-4-quinoxalin-2-ylbut-3-ene-1,2-diol
InChI:
InChI=1S/C12H12N2O2/c15-8-10(16)6-5-9-7-13-11-3-1-2-4-12(11)14-9/h1-7,10,15-16H,8H2/b6-5+/t10-/m0/s1
InChI Key:
VMLSCIVPFGAFEP-PORFMDCZSA-N
SMILES:
OC[C@H](/C=C/c1cnc2c(n1)cccc2)O
Properties
Complexity:
245
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
1
Exact Mass:
216.09g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
216.24g/mol
Monoisotopic Mass:
216.09g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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