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159731-55-2 | Benzoxazole, 2-(hexahydro-1H-1,4-diazepin-1-yl)-
CAS No: 159731-55-2 Catalog No: AG00HYK3 MDL No:MFCD07774150
Product Description
Catalog Number:
AG00HYK3
Chemical Name:
Benzoxazole, 2-(hexahydro-1H-1,4-diazepin-1-yl)-
CAS Number:
159731-55-2
Molecular Formula:
C12H15N3O
Molecular Weight:
217.2670
MDL Number:
MFCD07774150
IUPAC Name:
2-(1,4-diazepan-1-yl)-1,3-benzoxazole
InChI:
InChI=1S/C12H15N3O/c1-2-5-11-10(4-1)14-12(16-11)15-8-3-6-13-7-9-15/h1-2,4-5,13H,3,6-9H2
InChI Key:
FFOBGQKLYQWHRP-UHFFFAOYSA-N
SMILES:
C1NCCN(CC1)c1nc2c(o1)cccc2
Properties
Complexity:
236
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
217.122g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
217.272g/mol
Monoisotopic Mass:
217.122g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
41.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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