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2-(9-chloro-5-oxo-2,6,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-yl)-3-methylbutanoic acid (HCID 178447606)|Huagongshe
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Compound
2-(9-chloro-5-oxo-2,6,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-yl)-3-methylbutanoic acid
HCID
178447606
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Basic information
Names & identifiers
Properties
Related reactions
Compound notes
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Basic information
Standard SMILES
CC(C)C(C(=O)O)N1Cc2c(Cl)cnc3[nH]cc(c23)C1=O
InChIKey
XYYHVJLPDYOOQA-UHFFFAOYSA-N
Molecular formula
C14H14ClN3O3
Average molar mass
307.73 g/mol
Monoisotopic mass
307.072369
Names & identifiers
IUPAC
2-(9-chloro-5-oxo-2,6,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-yl)-3-methylbutanoic acid
Database identifiers
PubChem CID
77243668
Properties
Computed structural properties
XLogP
1.9
Topological polar surface area
86.3 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
4
Rotatable bonds
3
Heavy atoms
21
Formal charge
0
Complexity
459
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Related reactions
7 records
New reaction record
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As reactant
As product
As reagent
As catalyst
As solvent
HRID
148665
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID
180514
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID
209090
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID
680248
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (3/10)
HRID
953475
As reactant
Validation data from https://doi.org/10.1039/C8SC04228D
HRID
1234040
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (5/10)
HRID
2131324
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (4/10)
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Compound notes
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