Cas no 1393545-29-3 ()
structure
Product Name:
CAS No:1393545-29-3
MF:C9H10N2O2
MW:178.187901973724
CID:6769732
PubChem ID:72214658
Update Time:2024-03-03
Chemical and Physical Properties
Names and Identifiers
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- Inchi： 1S/C9H10N2O2/c1-13-8-4-7-6(5-11-8)2-3-10-9(7)12/h4-5H,2-3H2,1H3,(H,10,12)
- InChI Key： MNDGQQFEAZCOIV-UHFFFAOYSA-N
- SMILES： O(C)C1=CC2C(NCCC=2C=N1)=O
Computed Properties
- Exact Mass: 178.074227566g/mol
- Monoisotopic Mass: 178.074227566g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 1
- Complexity: 208
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.5
- Topological Polar Surface Area: 51.2?2
Related Literature
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Daniel Messmer,Stefan Salentinig,Jakob Heier Nanoscale, 2019,11, 6929-6938
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Dongjia Han,Bing Xue,Juan Du,Tomohiro Miyatake,Hitoshi Tamiaki,Xin Xing,Wei Yuan,Yanyan Li Phys. Chem. Chem. Phys., 2016,18, 24252-24260
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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Joseph W. Bennett,Diamond T. Jones,Blake G. Hudson,Joshua Melendez-Rivera,Robert J. Hamers,Sara E. Mason Environ. Sci.: Nano, 2020,7, 1642-1651
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Gerald J. Meyer,Leif Hammarstr?m Chem. Sci., 2020,11, 3460-3473
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