Synonyms: [3H]-CI977 | [3H]-enadoline | [3H]CI-977 | [3H]CI977
|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
4
|
Hydrogen bond donors
|
0
|
Rotatable bonds
|
5
|
Topological polar surface area
|
45.92
|
Molecular weight
|
396.24
|
XLogP
|
3.07
|
No. Lipinski's rules broken
|
0
|
Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
O=C(N(C1CCC2(CC1N1CCCC1)CCCO2)C)Cc1cccc2c1cco2
|
Isomeric SMILES
|
O=C(N([C@H]1CC[C@]2(C[C@@H]1N1CCCC1)CCCO2)C)Cc1cccc2c1cco2
|
InChI
|
InChI=1S/C24H32N2O3/c1-25(23(27)16-18-6-4-7-22-19(18)9-15-28-22)20-8-11-24(10-5-14-29-24)17-21(20)26-12-2-3-13-26/h4,6-7,9,15,20-21H,2-3,5,8,10-14,16-17H2,1H3/t20-,21-,24-/m0/s1
|
InChI Key
|
JMBYBVLCYODBJQ-HFMPRLQTSA-N
|
Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
|
|