Molecule

ID:126668

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₁NO
Molecular Mass
313.47694
Exact Mass
313.24056462
Charge
0
InChI
InChI=1S/C21H31NO/c1-4-21-10-11-22(14-15-6-5-7-15)19(20(21,2)3)12-16-8-9-17(23)13-18(16)21/h8-9,13,15,19,23H,4-7,10-12,14H2,1-3H3
InChIKey
IUUBFDSJJHOTDI-UHFFFAOYSA-N
Canonic Smiles
CCC12CCN(C(C2(C)C)Cc2c1cc(O)cc2)CC1CCC1
Isomeric Smiles
Oc1ccc2c(c1)C1(C(C(N(CC1)CC1CCC1)C2)(C)C)CC
Calculated Properties
JChem
Acid pKa
7.5830197
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7537489
LogD (pH = 7.4)
3.1300886
Log P
3.5245645
Molar Refractivity
96.2232
Polarizability
37.769253
Polar Surface Area
23.47
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation