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127785-96-0 | 5H-Dibenz[b,e]azepine-6-methanamine, 6,11-dihydro-, (2E)-2-butenedioate (1:1)
CAS No: 127785-96-0 Catalog No: AG000XE4 MDL No:MFCD11865145
Product Description
Catalog Number:
AG000XE4
Chemical Name:
5H-Dibenz[b,e]azepine-6-methanamine, 6,11-dihydro-, (2E)-2-butenedioate (1:1)
CAS Number:
127785-96-0
Molecular Formula:
C19H20N2O4
Molecular Weight:
340.3731
MDL Number:
MFCD11865145
IUPAC Name:
(E)-but-2-enedioic acid;6,11-dihydro-5H-benzo[c][1]benzazepin-6-ylmethanamine
InChI:
InChI=1S/C15H16N2.C4H4O4/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)17-15;5-3(6)1-2-4(7)8/h1-8,15,17H,9-10,16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChI Key:
IUQYGXGUFNMQGL-WLHGVMLRSA-N
SMILES:
OC(=O)/C=C/C(=O)O.NCC1Nc2ccccc2Cc2c1cccc2
EC Number:
685-627-3
Properties
Complexity:
372
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
340.142g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
340.379g/mol
Monoisotopic Mass:
340.142g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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