1178 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 16 10 5 8 11 7 8 6 7 9 12 13 14 10 15 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 6 5 12 9 10 15 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7.0064 6.4712 2.809 2.309 3.618 4.5691 3.309 2 5.3122 6.2633 2.809 4.698 3.6734 1.4103 5.1833 7.5961 0.8486 -0.7987 -0.4594 1.0794 0.1284 -0.1807 1.0794 0.1284 0.4885 0.1795 -1.0794 -0.7871 1.581 -0.0632 1.0949 0.657 8 8 8 8 8 1 3 3 4 4 5 6 5 8 7 8 7 9 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 156 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 2 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 0000037180633000000000000000000000000000000160000000000000000000000000018000001E00100800000808C196042D9816C99200A80134F76C0082802DB112A009D980387058884C00C009001410000810024891A60000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 3-(1H-imidazol-5-yl)prop-2-enoic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 3-(1H-imidazol-5-yl)-2-propenoic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 3-(1H-imidazol-5-yl)prop-2-enoic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 3-(1H-imidazol-5-yl)prop-2-enoic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 3-(1H-imidazol-5-yl)acrylic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 LOIYMIARKYCTBW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.05.21 0 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 138.042927 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C6H6N2O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 138.12404 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 C1=C(NC=N1)C=CC(=O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 C1=C(NC=N1)C=CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 66 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 138.042927 10 0 0 0 1 0 1 0 1 4