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729556-25-6 | 1H-Isoindole-1-carboxylicacid, octahydro-, (1R,3aS,7aS)-
CAS No: 729556-25-6 Catalog No: AG005D1D MDL No:MFCD18828287
Product Description
Catalog Number:
AG005D1D
Chemical Name:
1H-Isoindole-1-carboxylicacid, octahydro-, (1R,3aS,7aS)-
CAS Number:
729556-25-6
Molecular Formula:
C9H15NO2
Molecular Weight:
169.2209
MDL Number:
MFCD18828287
IUPAC Name:
(1R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylic acid
InChI:
InChI=1S/C9H15NO2/c11-9(12)8-7-4-2-1-3-6(7)5-10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7+,8-/m1/s1
InChI Key:
WSMBEQKQQASPPL-GJMOJQLCSA-N
SMILES:
OC(=O)[C@@H]1NC[C@@H]2[C@@H]1CCCC2
Properties
Complexity:
193
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
169.11g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
169.224g/mol
Monoisotopic Mass:
169.11g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
49.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1
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