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100063-60-3 | Benzoic acid, 2-[[[2-[(hydroxymethyl)[2-[(1-oxo-2-propen-1-yl)amino]ethyl]amino]ethyl]amino]carbonyl]-
CAS No: 100063-60-3 Catalog No: AG0000T8 MDL No:
Product Description
Catalog Number:
AG0000T8
Chemical Name:
Benzoic acid, 2-[[[2-[(hydroxymethyl)[2-[(1-oxo-2-propen-1-yl)amino]ethyl]amino]ethyl]amino]carbonyl]-
CAS Number:
100063-60-3
Molecular Formula:
C16H21N3O5
Molecular Weight:
335.3550
IUPAC Name:
2-[2-[hydroxymethyl-[2-(prop-2-enoylamino)ethyl]amino]ethylcarbamoyl]benzoic acid
InChI:
InChI=1S/C16H21N3O5/c1-2-14(21)17-7-9-19(11-20)10-8-18-15(22)12-5-3-4-6-13(12)16(23)24/h2-6,20H,1,7-11H2,(H,17,21)(H,18,22)(H,23,24)
InChI Key:
XOXLECXVXJHGCC-UHFFFAOYSA-N
SMILES:
OCN(CCNC(=O)C=C)CCNC(=O)c1ccccc1C(=O)O
EC Number:
309-124-2
Properties
Complexity:
455
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
335.148g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
335.36g/mol
Monoisotopic Mass:
335.148g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.2
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