69941409 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 8 17 5 15 16 18 19 20 21 22 23 6 7 9 11 10 12 9 10 13 14 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 4.4768 4.4768 0.5369 4.4768 4.4768 3.6108 5.3429 4.4768 3.6108 5.3429 3.0739 5.8798 3.0739 5.8798 5.0138 3.9399 3.9399 1.0739 0 0.5369 5.0138 3.9399 4.4768 0.31 4.31 3.93 7.24 3.31 2.81 2.81 1.31 1.81 1.81 3.12 3.12 1.5 1.5 4.62 4.62 0 4.24 4.24 3.31 7.55 7.55 6.62 8 8 8 8 8 8 5 5 6 7 8 8 6 7 9 10 9 10 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 66.9 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 4 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0632000000000000000000000000000000000000000300000000000000000010000001E0010080000080C81900030C680400200800024424000820000202200088800066C8808262282919380700064D01108D807B040000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 4-aminophenol;ammonia IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 4-aminophenol;ammonia IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 4-aminophenol;azane IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 azane;4-azanylphenol IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 4-aminophenol;ammonia InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C6H7NO.2H3N/c7-5-1-3-6(8)4-2-5;;/h1-4,8H,7H2;2*1H3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 ATWJRLABMHSIHH-UHFFFAOYSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 143.105862 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C6H13N3O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 143.18692 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C1=CC(=CC=C1N)O.N.N SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C1=CC(=CC=C1N)O.N.N Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 48.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 143.105862 10 0 0 0 0 0 0 0 3 4