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8-bromo-6-chloro-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine
1. Names and Identifiers
- 1.1 Name
- 8-bromo-6-chloro-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine
- 1.2 CAS No.
- 936101-14-3
- 1.3 CID
- 24905506
- 1.4 Molecular Formula
- C10H6BrClN4
- 1.5 Inchi
- InChI=1S/C10H6BrClN4/c11-8-6-2-4-15-10(13)16(6)9-7(8)5(12)1-3-14-9/h1-4H,(H2,13,15)
- 1.6 InChkey
- TZIPYQHFPZVXHA-UHFFFAOYSA-N
- 1.7 Canonical Smiles
- C1=CN=C(N2C1=C(C3=C(C=CN=C32)Cl)Br)N
- 1.8 Isomers Smiles
- C1=CN=C(N2C1=C(C3=C(C=CN=C32)Cl)Br)N
2. Computed Properties
- Molecular Weight：297.54g/mol
- Molecular Formula：C10H6BrClN4
- Compound Is Canonicalized：True
- Exact Mass：2.6
- XLogP3-AA：295.94644
- Monoisotopic Mass：295.94644
- Complexity：280
- Rotatable Bond Count：0
- Hydrogen Bond Donor Count：1
- Hydrogen Bond Acceptor Count：3
- Topological Polar Surface Area：56.2
- Heavy Atom Count：：16
- Defined Atom Stereocenter Count：0
- Undefined Atom Stereocenter Count：0
- Defined Bond Stereocenter Count：0
- Undefined Bond Stereocenter Count：0
- Isotope Atom Count：0
- Covalently-Bonded Unit Count：1
- CACTVS Substructure Key Fingerprint：AAADcYBzgAAEEAAAAAAAAAAAAAAAAWAAAAAsWAAAAAAAAFgB/gAAHAJQAAABrArBHyQ98P9MGACgAzZnZACCgCkxB6QJ2CA4ZriIKOLB2tGEJAhogALIyjcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
3. Realated Product Infomation
EN![8-bromo-6-chloro-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine structure](https://structimg.guidechem.com/4/52/5576751.png)
