Cas no 18591-52-1 ()
structure
Product Name:
CAS No:18591-52-1
MF:C6H8N2O
MW:124.1405210495
CID:6645709
PubChem ID:22099281
Update Time:2024-03-01
Chemical and Physical Properties
Names and Identifiers
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- Inchi： 1S/C6H8N2O/c1-5-2-6(4-9)3-7-8-5/h2-3,9H,4H2,1H3
- InChI Key： QQRXYRPPTADBTL-UHFFFAOYSA-N
- SMILES： OCC1=CN=NC(C)=C1
Computed Properties
- Exact Mass: 124.064
- Monoisotopic Mass: 124.064
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 9
- Rotatable Bond Count: 1
- Complexity: 87.1
- 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
- Topological Polar Surface Area: 46A^2
- XLogP3: -0.6
Related Literature
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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Joseph H. Bisesi,Tara Sabo-Attwood Environ. Sci.: Nano, 2014,1, 574-583
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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Albertus D. Handoko,Khoong Hong Khoo,Teck Leong Tan,Hongmei Jin,Zhi Wei Seh J. Mater. Chem. A, 2018,6, 21885-21890
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Qiaoe Wang,Meiling Lian,Xiaowen Zhu,Xu Chen RSC Adv., 2021,11, 192-197
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