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100960-85-8 | 1,3,6-Cycloheptatriene-1-carboxamide
CAS No: 100960-85-8 Catalog No: AG0003BF MDL No:
Product Description
Catalog Number:
AG0003BF
Chemical Name:
1,3,6-Cycloheptatriene-1-carboxamide
CAS Number:
100960-85-8
Molecular Formula:
C8H9NO
Molecular Weight:
135.1632
IUPAC Name:
cyclohepta-1,3,6-triene-1-carboxamide
InChI:
InChI=1S/C8H9NO/c9-8(10)7-5-3-1-2-4-6-7/h1,3-6H,2H2,(H2,9,10)
InChI Key:
AMNLJVFQVRBZLN-UHFFFAOYSA-N
SMILES:
NC(=O)C1=CC=CCC=C1
Properties
Complexity:
223
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
135.068g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
135.166g/mol
Monoisotopic Mass:
135.068g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
43.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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