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100845-17-8 | 1,4-Naphthalenedione, 2-hydroxy-3-[(phenylmethyl)amino]-
CAS No: 100845-17-8 Catalog No: AG0002ZU MDL No:
Product Description
Catalog Number:
AG0002ZU
Chemical Name:
1,4-Naphthalenedione, 2-hydroxy-3-[(phenylmethyl)amino]-
CAS Number:
100845-17-8
Molecular Formula:
C17H13NO3
Molecular Weight:
279.2900
IUPAC Name:
3-(benzylamino)-4-hydroxynaphthalene-1,2-dione
InChI:
InChI=1S/C17H13NO3/c19-15-12-8-4-5-9-13(12)16(20)17(21)14(15)18-10-11-6-2-1-3-7-11/h1-9,18-19H,10H2
InChI Key:
YATJEQAQJUUXES-UHFFFAOYSA-N
SMILES:
OC1=C(NCc2ccccc2)C(=O)c2c(C1=O)cccc2
Properties
Complexity:
463
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.09g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
279.295g/mol
Monoisotopic Mass:
279.09g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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