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115084-27-0 | 4,5-Pyrenediol, 1-amino-4,5-dihydro-, trans- (9CI)
CAS No: 115084-27-0 Catalog No: AG000FVO MDL No:
Product Description
Catalog Number:
AG000FVO
Chemical Name:
4,5-Pyrenediol, 1-amino-4,5-dihydro-, trans- (9CI)
CAS Number:
115084-27-0
Molecular Formula:
C16H13NO2
Molecular Weight:
251.2799
IUPAC Name:
(4S,5S)-1-amino-4,5-dihydropyrene-4,5-diol
InChI:
InChI=1S/C16H13NO2/c17-12-7-6-11-14-9(12)5-4-8-2-1-3-10(13(8)14)15(18)16(11)19/h1-7,15-16,18-19H,17H2/t15-,16-/m0/s1
InChI Key:
ACFTURPIMCONHI-HOTGVXAUSA-N
SMILES:
O[C@H]1[C@H](O)c2cccc3c2c2c1ccc(c2cc3)N
Properties
Complexity:
361
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
251.095g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
251.285g/mol
Monoisotopic Mass:
251.095g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
66.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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