CIMETROPIUM

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 1N3H74AYTK

Structure
InChI Key QVVOZYKELHAIPX-WVHCHWADSA-N
Smile C[N+]1(CC2CC2)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21
InChI
InChI=1S/C21H28NO4/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14/h2-6,13,15-20,23H,7-12H2,1H3/q+1/t15-,16-,17-,18+,19-,20+,22?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H28NO4+
Molecular Weight 358.46
AlogP 1.84
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 59.06
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 26.0

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 135516
ChEMBL CHEMBL2110773
DrugBank DB09271
DrugCentral 646
FDA SRS 1N3H74AYTK
ZINC ZINC000100014304
CONTENTS