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124676-19-3 | 1H-Benzotriazole-1-acetic acid, α-[[(phenylmethoxy)carbonyl]amino]-
CAS No: 124676-19-3 Catalog No: AG000MLQ MDL No:MFCD00961511
Product Description
Catalog Number:
AG000MLQ
Chemical Name:
1H-Benzotriazole-1-acetic acid, α-[[(phenylmethoxy)carbonyl]amino]-
CAS Number:
124676-19-3
Molecular Formula:
C16H14N4O4
Molecular Weight:
326.3068
MDL Number:
MFCD00961511
IUPAC Name:
2-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid
InChI:
InChI=1S/C16H14N4O4/c21-15(22)14(20-13-9-5-4-8-12(13)18-19-20)17-16(23)24-10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,17,23)(H,21,22)
InChI Key:
BNCGQJZQVLAXAB-UHFFFAOYSA-N
SMILES:
O=C(NC(n1nnc2c1cccc2)C(=O)O)OCc1ccccc1
Properties
Complexity:
455
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
326.102g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
326.312g/mol
Monoisotopic Mass:
326.102g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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