Chemical name3-diethylamino-propionitrile
Chemical nameDiethylaminopropionitrile
CAS RN5351-04-2
SMILESN#CCCN(CC)CC
FORMULAC7H14N2
Molecular weight126.116
Properties
Lowest e-e repulsion (1-center) (AM1) 2.44
Gravitation index (all bonds) (AM1) 751.93
Max nucleophilic reactivity index (AM1) for C atoms 0.0038
HASA-1/TMSA (AM1) 0.15
Found in following QMRFs:
# QMRF# help Title help Version help Last updated help Found in help View Download help
1 Q2-22-1-135 QSAR for eye irritation (Draize test) 1 eye irritation training (data_training) View Attachment(s) available (2) html.png pdf.png xls.png xml.png
2 Q17-22-1-332 Nonlinear QSAR: artificial neural network for dermal irritation 1 Dermal_Irritation_PII_training_ 146.sdf (data_training) View Attachment(s) available (4) html.png pdf.png xls.png xml.png

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