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101394-31-4 | 2-Hexenedioic acid, 2-[(cyclopropylcarbonyl)amino]-, (Z)- (9CI)
CAS No: 101394-31-4 Catalog No: AG0004EF MDL No:
Product Description
Catalog Number:
AG0004EF
Chemical Name:
2-Hexenedioic acid, 2-[(cyclopropylcarbonyl)amino]-, (Z)- (9CI)
CAS Number:
101394-31-4
Molecular Formula:
C10H13NO5
Molecular Weight:
227.2139
IUPAC Name:
2-(cyclopropanecarbonylamino)hex-2-enedioic acid
InChI:
InChI=1S/C10H13NO5/c12-8(13)3-1-2-7(10(15)16)11-9(14)6-4-5-6/h2,6H,1,3-5H2,(H,11,14)(H,12,13)(H,15,16)
InChI Key:
LVNFBZHUWSSGPC-UHFFFAOYSA-N
SMILES:
OC(=O)/C(=C/CCC(=O)O)/NC(=O)C1CC1
Properties
Complexity:
343
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.079g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
227.216g/mol
Monoisotopic Mass:
227.079g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
-0.2
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