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22582-67-8 | 1-Butanone,1-(1H-indol-3-yl)-
CAS No: 22582-67-8 Catalog No: AG006XJT MDL No:MFCD00086142
Product Description
Catalog Number:
AG006XJT
Chemical Name:
1-Butanone,1-(1H-indol-3-yl)-
CAS Number:
22582-67-8
Molecular Formula:
C12H13NO
Molecular Weight:
187.2377
MDL Number:
MFCD00086142
IUPAC Name:
1-(1H-indol-3-yl)butan-1-one
InChI:
InChI=1S/C12H13NO/c1-2-5-12(14)10-8-13-11-7-4-3-6-9(10)11/h3-4,6-8,13H,2,5H2,1H3
InChI Key:
CPSCIKJSJRJTMF-UHFFFAOYSA-N
SMILES:
CCCC(=O)c1c[nH]c2c1cccc2
EC Number:
245-103-3
NSC Number:
82297
Properties
Complexity:
214
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
187.1g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
187.242g/mol
Monoisotopic Mass:
187.1g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
32.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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