Molecule

ID:4180

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₁N₃
Molecular Mass
325.49094
Exact Mass
325.25179801
Charge
0
InChI
InChI=1S/C21H31N3/c22-15-9-3-1-2-4-10-16-23-21-17-11-5-7-13-19(17)24-20-14-8-6-12-18(20)21/h5,7,11,13H,1-4,6,8-10,12,14-16,22H2,(H,23,24)
InChIKey
LFBAUYQQFKFFCF-UHFFFAOYSA-N
Canonic Smiles
NCCCCCCCCNc1c2CCCCc2nc2c1cccc2
Isomeric Smiles
c1ccc2c(c1)nc1c(c2NCCCCCCCCN)CCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.33220768
LogD (pH = 7.4)
0.5480682
Log P
4.488462
Molar Refractivity
103.0953
Polarizability
40.91994
Polar Surface Area
50.94
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.14
LOG S
-8.31
Solubility (Water)
1.95e-06 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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