Cas no 929338-84-1 ()
structure
Product Name:
CAS No:929338-84-1
MF:C8H8ClN3
MW:181.622220039368
CID:6773364
PubChem ID:33697427
Update Time:2024-03-04
Chemical and Physical Properties
Names and Identifiers
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- Inchi： 1S/C8H8ClN3/c1-10-8-11-6-3-2-5(9)4-7(6)12-8/h2-4H,1H3,(H2,10,11,12)
- InChI Key： MAQVPTMVKMRGLK-UHFFFAOYSA-N
- SMILES： ClC1C=CC2=C(C=1)NC(NC)=N2
Computed Properties
- Exact Mass: 181.0406750g/mol
- Monoisotopic Mass: 181.0406750g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 1
- Complexity: 164
- 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: 2.5
- Topological Polar Surface Area: 40.7?2
Related Literature
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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
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Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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