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136845-59-5 | 3-Isoquinolinecarboxylic acid, decahydro-6-(2H-tetrazol-5-ylmethyl)-, (3R,4aS,6R,8aS)-
CAS No: 136845-59-5 Catalog No: AG0012GZ MDL No:
Product Description
Catalog Number:
AG0012GZ
Chemical Name:
3-Isoquinolinecarboxylic acid, decahydro-6-(2H-tetrazol-5-ylmethyl)-, (3R,4aS,6R,8aS)-
CAS Number:
136845-59-5
Molecular Formula:
C12H19N5O2
Molecular Weight:
265.3116
IUPAC Name:
6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
InChI:
InChI=1S/C12H19N5O2/c18-12(19)10-5-9-3-7(1-2-8(9)6-13-10)4-11-14-16-17-15-11/h7-10,13H,1-6H2,(H,18,19)(H,14,15,16,17)
InChI Key:
ACTONBBIVMTUAJ-UHFFFAOYSA-N
SMILES:
OC(=O)[C@@H]1NC[C@@H]2[C@H](C1)C[C@@H](CC2)Cc1n[nH]nn1
Properties
Complexity:
340
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
265.154g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
265.317g/mol
Monoisotopic Mass:
265.154g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.2
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