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115828-91-6 | 1H-Pyrrole-3-propanoic acid, 5-(aminomethyl)-2-bromo-4-(carboxymethyl)-
CAS No: 115828-91-6 Catalog No: AG000GXK MDL No:
Product Description
Catalog Number:
AG000GXK
Chemical Name:
1H-Pyrrole-3-propanoic acid, 5-(aminomethyl)-2-bromo-4-(carboxymethyl)-
CAS Number:
115828-91-6
Molecular Formula:
C10H13BrN2O4
Molecular Weight:
305.1252
IUPAC Name:
3-[5-(aminomethyl)-2-bromo-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid
InChI:
InChI=1S/C10H13BrN2O4/c11-10-5(1-2-8(14)15)6(3-9(16)17)7(4-12)13-10/h13H,1-4,12H2,(H,14,15)(H,16,17)
InChI Key:
KBACDURQNLFTOL-UHFFFAOYSA-N
SMILES:
NCc1[nH]c(c(c1CC(=O)O)CCC(=O)O)Br
Properties
Complexity:
300
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
304.006g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
305.128g/mol
Monoisotopic Mass:
304.006g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.4
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