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158930-17-7 | Butanedioic acid, compd. with (R)-2,3,4,9-tetrahydro-3-(methylamino)-1H-carbazole-6-carboxamide, hydrate (1:1:1)
CAS No: 158930-17-7 Catalog No: AG001R0A MDL No:
Product Description
Catalog Number:
AG001R0A
Chemical Name:
Butanedioic acid, compd. with (R)-2,3,4,9-tetrahydro-3-(methylamino)-1H-carbazole-6-carboxamide, hydrate (1:1:1)
CAS Number:
158930-17-7
Molecular Formula:
C18H25N3O6
Molecular Weight:
379.4076
IUPAC Name:
butanedioic acid;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;hydrate
InChI:
InChI=1S/C14H17N3O.C4H6O4.H2O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13;5-3(6)1-2-4(7)8;/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18);1-2H2,(H,5,6)(H,7,8);1H2/t9-;;/m1../s1
InChI Key:
CUETXFMONOSVJA-KLQYNRQASA-N
SMILES:
OC(=O)CCC(=O)O.CN[C@@H]1CCc2c(C1)c1cc(ccc1[nH]2)C(=O)N.O
UNII:
D28J6W18HY
Properties
Complexity:
426
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
379.174g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
379.413g/mol
Monoisotopic Mass:
379.174g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
147A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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