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100063-61-4 | Benzoic acid, 2-[[[2-[[2-[[2-[[(2-hydroxyethyl)amino]carbonyl]benzoyl]amino]ethyl](hydroxymethyl)amino]ethyl]amino]carbonyl]-
CAS No: 100063-61-4 Catalog No: AG0000T7 MDL No:
Product Description
Catalog Number:
AG0000T7
Chemical Name:
Benzoic acid, 2-[[[2-[[2-[[2-[[(2-hydroxyethyl)amino]carbonyl]benzoyl]amino]ethyl](hydroxymethyl)amino]ethyl]amino]carbonyl]-
CAS Number:
100063-61-4
Molecular Formula:
C23H28N4O7
Molecular Weight:
472.4910
IUPAC Name:
2-[2-[2-[[2-(2-hydroxyethylcarbamoyl)benzoyl]amino]ethyl-(hydroxymethyl)amino]ethylcarbamoyl]benzoic acid
InChI:
InChI=1S/C23H28N4O7/c28-14-11-26-21(31)17-6-2-1-5-16(17)20(30)24-9-12-27(15-29)13-10-25-22(32)18-7-3-4-8-19(18)23(33)34/h1-8,28-29H,9-15H2,(H,24,30)(H,25,32)(H,26,31)(H,33,34)
InChI Key:
RAZAKZXSZQNECO-UHFFFAOYSA-N
SMILES:
OCCNC(=O)c1ccccc1C(=O)NCCN(CCNC(=O)c1ccccc1C(=O)O)CO
EC Number:
309-125-8
Properties
Complexity:
690
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
472.196g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
472.498g/mol
Monoisotopic Mass:
472.196g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
168A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.5
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