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1094351-60-6 | 4-(5-nitro-1H-indol-1-yl)butanoic acid
CAS No: 1094351-60-6 Catalog No: AG01BCOQ MDL No:MFCD11543813
Product Description
Catalog Number:
AG01BCOQ
Chemical Name:
4-(5-nitro-1H-indol-1-yl)butanoic acid
CAS Number:
1094351-60-6
Molecular Formula:
C12H12N2O4
Molecular Weight:
248.2347
MDL Number:
MFCD11543813
IUPAC Name:
4-(5-nitroindol-1-yl)butanoic acid
InChI:
InChI=1S/C12H12N2O4/c15-12(16)2-1-6-13-7-5-9-8-10(14(17)18)3-4-11(9)13/h3-5,7-8H,1-2,6H2,(H,15,16)
InChI Key:
XOJVNKCTFYYYNI-UHFFFAOYSA-N
SMILES:
OC(=O)CCCn1ccc2c1ccc(c2)[N+](=O)[O-]
Properties
Complexity:
329
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.08g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
248.238g/mol
Monoisotopic Mass:
248.08g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
88A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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