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1370442-99-1 | 1-Oxa-4,7,10-tetraazacyclododecane-5-S-(4-isothiocyantobenzyl)-4,7,10-triacetic acid
CAS No: 1370442-99-1 Catalog No: AG01FPBX MDL No:
Product Description
Catalog Number:
AG01FPBX
Chemical Name:
1-Oxa-4,7,10-tetraazacyclododecane-5-S-(4-isothiocyantobenzyl)-4,7,10-triacetic acid
CAS Number:
1370442-99-1
IUPAC Name:
2-[(9S)-7,10-bis(carboxymethyl)-9-[(4-isothiocyanatophenyl)methyl]-1-oxa-4,7,10-triazacyclododec-4-yl]acetic acid
InChI:
InChI=1S/C22H30N4O7S/c27-20(28)13-24-5-6-25(14-21(29)30)12-19(11-17-1-3-18(4-2-17)23-16-34)26(15-22(31)32)8-10-33-9-7-24/h1-4,19H,5-15H2,(H,27,28)(H,29,30)(H,31,32)/t19-/m0/s1
InChI Key:
VRELIIISCCUCHF-IBGZPJMESA-N
UNII:
GF985CJ2ES
Properties
Complexity:
726
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
494.184g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
494.563g/mol
Monoisotopic Mass:
494.184g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
175A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-4.7
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