Molecule

ID:62530

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₅N₃O
Molecular Mass
335.4427
Exact Mass
335.19976244
Charge
0
InChI
InChI=1S/C21H25N3O/c1-2-10-24-20(25)21(8-12-22-13-9-21)15-17-5-3-6-18(14-17)19-7-4-11-23-16-19/h2-7,11,14,16,22H,1,8-10,12-13,15H2,(H,24,25)
InChIKey
JBBIWHIWHFOEQR-UHFFFAOYSA-N
Canonic Smiles
C=CCNC(=O)C1(CCNCC1)Cc1cccc(c1)c1cccnc1
Isomeric Smiles
C1(C(=O)NCC=C)(Cc2cc(c3cnccc3)ccc2)CCNCC1
Calculated Properties
JChem
Acid pKa
15.668294
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.6925199
LogD (pH = 7.4)
-0.027601449
Log P
2.5921552
Molar Refractivity
101.1332
Polarizability
40.627155
Polar Surface Area
54.02
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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