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12688-68-5 | Diazepine
CAS No: 12688-68-5 Catalog No: AG000TFO MDL No:
Product Description
Catalog Number:
AG000TFO
Chemical Name:
Diazepine
CAS Number:
12688-68-5
Molecular Formula:
C5H6N2
Molecular Weight:
94.1145
IUPAC Name:
1H-diazepine
InChI:
InChI=1S/C5H6N2/c1-2-4-6-7-5-3-1/h1-6H
InChI Key:
LRANPJDWHYRCER-UHFFFAOYSA-N
SMILES:
C1=CC=CC=NN1
Properties
Complexity:
122
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
94.053g/mol
Formal Charge:
0
Heavy Atom Count:
7
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
94.117g/mol
Monoisotopic Mass:
94.053g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
24.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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