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26281-33-4 | 1H-1,3-Diazepin-2-amine, 4,5,6,7-tetrahydro-, acetate (1:1)
CAS No: 26281-33-4 Catalog No: AG002SKH MDL No:
Product Description
Catalog Number:
AG002SKH
Chemical Name:
1H-1,3-Diazepin-2-amine, 4,5,6,7-tetrahydro-, acetate (1:1)
CAS Number:
26281-33-4
Molecular Formula:
C7H15N3O2
Molecular Weight:
173.2129
IUPAC Name:
acetic acid;4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
InChI:
InChI=1S/C5H11N3.C2H4O2/c6-5-7-3-1-2-4-8-5;1-2(3)4/h1-4H2,(H3,6,7,8);1H3,(H,3,4)
InChI Key:
KMLRQJKJTYYQEH-UHFFFAOYSA-N
SMILES:
NC1=NCCCCN1.CC(=O)O
Properties
Complexity:
129
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
173.116g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
173.216g/mol
Monoisotopic Mass:
173.116g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
87.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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