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12-bromo-3-(2-methylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (HCID 178424331)|Huagongshe
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Compound
12-bromo-3-(2-methylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
HCID
178424331
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Basic information
Standard SMILES
CC1CCCCC1n1c(=O)[nH]c2cnc3[nH]cc(Br)c3c21
InChIKey
NUVJFTYQKXNNEM-UHFFFAOYSA-N
Molecular formula
C15H17BrN4O
Average molar mass
349.23 g/mol
Monoisotopic mass
348.05857
Names & identifiers
IUPAC
12-bromo-3-(2-methylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
Database identifiers
PubChem CID
73205151
Properties
Computed structural properties
XLogP
3.1
Topological polar surface area
61 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
21
Formal charge
0
Complexity
434
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HRID
179480
As product
Training data from https://doi.org/10.1039/C8SC04228D (6/10)
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