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12624-18-9 | 1H-Azepine-2,7-dicarboxylic acid, 4-formyl-2,3-dihydro-, (2S)-
CAS No: 12624-18-9 Catalog No: AG000SEL MDL No:
Product Description
Catalog Number:
AG000SEL
Chemical Name:
1H-Azepine-2,7-dicarboxylic acid, 4-formyl-2,3-dihydro-, (2S)-
CAS Number:
12624-18-9
Molecular Formula:
C9H9NO5
Molecular Weight:
211.1715
IUPAC Name:
(2S)-4-formyl-2,3-dihydro-1H-azepine-2,7-dicarboxylic acid
InChI:
InChI=1S/C9H9NO5/c11-4-5-1-2-6(8(12)13)10-7(3-5)9(14)15/h1-2,4,7,10H,3H2,(H,12,13)(H,14,15)/t7-/m0/s1
InChI Key:
SRDYVCBFNUJKKW-ZETCQYMHSA-N
SMILES:
O=CC1=CC=C(N[C@@H](C1)C(=O)O)C(=O)O
Properties
Complexity:
369
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
211.048g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
211.173g/mol
Monoisotopic Mass:
211.048g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1
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