GT2394   Click here for help

GtoPdb Ligand ID: 1261

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 67.01
Molecular weight 263.16
XLogP 2.2
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(NC1CC1c1cnc[nH]1)OCC1CCCCC1
Isomeric SMILES O=C(N[C@@H]1C[C@H]1c1cnc[nH]1)OCC1CCCCC1
InChI InChI=1S/C14H21N3O2/c18-14(19-8-10-4-2-1-3-5-10)17-12-6-11(12)13-7-15-9-16-13/h7,9-12H,1-6,8H2,(H,15,16)(H,17,18)/t11-,12-/m1/s1
InChI Key SLQAVEDMASVHTL-VXGBXAGGSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
cyclohexylmethyl N-[(1R,2R)-2-(3H-imidazol-4-yl)cyclopropyl]carbamate
Database Links Click here for help
GtoPdb PubChem SID 135650325
PubChem CID 9860053
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