Molecule

ID:2555

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₂N₄O
Molecular Mass
322.40418
Exact Mass
322.17936134
Charge
0
InChI
InChI=1S/C19H22N4O/c1-23(2)12-6-11-21-19(24)15-9-5-8-14-17(20)13-7-3-4-10-16(13)22-18(14)15/h3-5,7-10H,6,11-12H2,1-2H3,(H2,20,22)(H,21,24)
InChIKey
VNWAULKXOPRJEL-UHFFFAOYSA-N
Canonic Smiles
CN(CCCNC(=O)c1cccc2c1nc1ccccc1c2N)C
Isomeric Smiles
CN(C)CCCNC(=O)c1cccc2c(N)c3c(cccc3)nc12
Calculated Properties
JChem
Acid pKa
14.74027
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.15079
LogD (pH = 7.4)
-0.8689345
Log P
1.8302222
Molar Refractivity
97.6175
Polarizability
39.239983
Polar Surface Area
71.25
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.37
LOG S
-3.62
Solubility (Water)
7.76e-02 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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