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Details
User input (2D)
Corina generated (3D)
Spectral Data
Additional Data
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Molecule
20132905
Chemical name(s)
benzotriazole-1-carbonitrile
Chemical formula
C
7
H
4
N
4
Molecular weight
144.133
Number of double bond equivalents (DBEs)
8.0
Number of all rings, size of smallest set of smallest rings
3, 2
Canonical name(s)
N#Cn1nnc2ccccc21
(SMILES)
InChI=1S/C7H4N4/c8-5-11-7-4-2-... (truncated)
(INChI)
JPUHPGALPBINPO-UHFFFAOYSA-N (InChI Key)
InChI=1/C7H4N4/c8-5-11-7-4-2-1... (truncated)
(InChI with fixed H layer)
CAS-Number
Additional information
Links from Unichem:
ZINC;EPA (Environmental Protection Agency) CompTox Dashboard;Mcule;SureChEMBL;FDA/USP Substance Registration System (SRS);Nikkaji;eMolecules;PubChem Compounds;PubChem ('Thomson Pharma' subset);ACToR;M... (truncated)
Molecule keywords
DOI
13C Spectrum
20156280 Rating: 10
Type
13C
Measurement conditions
Temperature [K]
Unreported
Solvent
Unreported
Field Strength [MHz]
Unreported
Assignment Method
Unreported
Literature
Additional comments
10510.MOL.D3
Additional information
Spectrum categories
ocmainz inhouse-2
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