IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
1-Cyclopropene-1-carboxylic acid
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY014358
Phytochemical name:
1-Cyclopropene-1-carboxylic acid
Synonymous chemical names:
cyclopropenoic acid
External chemical identifiers:
CID:20484850
,
SureChEMBL:SCHEMBL325503
Chemical structure information
SMILES:
OC(=O)C1=CC1
InChI:
InChI=1S/C4H4O2/c5-4(6)3-1-2-3/h1H,2H2,(H,5,6)
InChIKey:
ZYYZWCHPJMNJGY-UHFFFAOYSA-N
DeepSMILES:
OC=O)C=CC3
Functional groups:
O=C(O)C1=CC1
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=CC1
Scaffold Graph/Node level:
C1CC1
Scaffold Graph level:
C1CC1
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Organic acids and derivatives
ClassyFire Class:
Carboxylic acids and derivatives
ClassyFire Subclass:
Carboxylic acids
NP Classifier Biosynthetic pathway:
Amino acids and Peptides, Shikimates and Phenylpropanoids
NP Classifier Superclass:
Phenolic acids (C6-C1), Small peptides
NP Classifier Class:
Aminoacids, Simple phenolic acids
NP-Likeness score:
1.759
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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