Molecule

ID:130233

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₇N₃O₂
Molecular Mass
341.44728
Exact Mass
341.21032712
Charge
0
InChI
InChI=1S/C20H27N3O2/c24-19-17-15-5-6-16(14-4-3-13(14)15)18(17)20(25)23(19)10-2-1-9-22-11-7-21-8-12-22/h3-6,13-18,21H,1-2,7-12H2/t13-,14+,15-,16+,17-,18+
InChIKey
PDJXEVCEQQRGQH-COYYTBTLSA-N
Canonic Smiles
O=C1N(CCCCN2CCNCC2)C(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2[C@@H]2[C@H]1C=C2
Isomeric Smiles
C1CNCCN1CCCCN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]2C1=O)[C@H]1[C@@H]3C=C1
Calculated Properties
JChem
Acid pKa
19.17394
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.0238073
LogD (pH = 7.4)
-1.6672802
Log P
0.29840833
Molar Refractivity
98.8346
Polarizability
37.772953
Polar Surface Area
52.65
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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