Molecule

ID:3449

General Information
Structure
Molecular Formula
C₂₉H₃₃N₃O
Molecular Mass
439.59182
Exact Mass
439.26236269
Charge
0
InChI
InChI=1S/C29H33N3O/c33-27-13-14-28-23(20-27)15-17-32(25-6-2-1-3-7-25)29(28)22-9-11-24(12-10-22)31-19-18-30-16-5-4-8-26(30)21-31/h1-3,6-7,9-14,20,26,29,33H,4-5,8,15-19,21H2/t26-,29-/m1/s1
InChIKey
ZGHFWBDHZZKWSI-GGXMVOPNSA-N
Canonic Smiles
Oc1ccc2c(c1)CCN([C@@H]2c1ccc(cc1)N1CCN2[C@@H](C1)CCCC2)c1ccccc1
Isomeric Smiles
Oc1ccc2[C@H](N(CCc2c1)c1ccccc1)c1ccc(cc1)N1CCN2CCCC[C@@H]2C1
Calculated Properties
JChem
Acid pKa
9.581988
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.3561335
LogD (pH = 7.4)
5.112116
Log P
5.9796624
Molar Refractivity
136.9634
Polarizability
51.96061
Polar Surface Area
29.95
Rotatable Bonds
3
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.82
LOG S
-4.21
Solubility (Water)
2.69e-02 g/l
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