Structural Complex
Chemical ID: 8KB
IUPAC Name: (6~{R})-1,4-oxazepan-6-ol
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: C1CNCCOC1
InChI: InChI=1S/C5H11NO/c1-2-6-3-5-7-4-1/h6H,1-5H2
InChI Key: ZNGWEEUXTBNKFR-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C5 H11 N O2
Molecular weight: 117.146
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 2
Rotatable Bonds: 1
Heavy Atoms: 8
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.6 (6~{R})-1,4-oxazepan-6-ol
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C5H11NO2/c7-5-3-6-1-2-8-4-5/h5-7H,1-4H2/t5-/m1/s1
InChIKey InChI 1.03 AJQUDIYIICBQDR-RXMQYKEDSA-N
SMILES_CANONICAL CACTVS 3.385 O[C@@H]1CNCCOC1
SMILES CACTVS 3.385 O[CH]1CNCCOC1
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 C1COC[C@@H](CN1)O
SMILES OpenEye OEToolkits 2.0.6 C1COCC(CN1)O
Chemical Database Mapping
Database Reference ID
PubChem 55298904
ZINC ZINC000096111345
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