IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Cyclobutanone
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY017109
Phytochemical name:
Cyclobutanone
Synonymous chemical names:
cyclobutanone
External chemical identifiers:
CID:14496
,
ZINC:ZINC000001562200
,
FDASRS:6PF2SH405U
,
SureChEMBL:SCHEMBL276387
,
MolPort-001-767-543
Chemical structure information
SMILES:
O=C1CCC1
InChI:
InChI=1S/C4H6O/c5-4-2-1-3-4/h1-3H2
InChIKey:
SHQSVMDWKBRBGB-UHFFFAOYSA-N
DeepSMILES:
O=CCCC4
Functional groups:
CC(C)=O
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1CCC1
Scaffold Graph/Node level:
OC1CCC1
Scaffold Graph level:
CC1CCC1
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Organic oxygen compounds
ClassyFire Class:
Organooxygen compounds
ClassyFire Subclass:
Carbonyl compounds
NP-Likeness score:
0.5
Chemical structure download
2D:
2D MOL
2D MOL2
2D SDF
3D:
3D MOL
3D MOL2
3D SDF
3D PDB
3D PDBQT
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