Molecule

ID:4047

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀N₄O₂
Molecular Mass
324.377
Exact Mass
324.1586259
Charge
0
InChI
InChI=1S/C18H20N4O2/c1-10(2)9-24-15-5-3-4-12(16(15)23)18-21-13-7-6-11(17(19)20)8-14(13)22-18/h3-8,10,23H,9H2,1-2H3,(H3,19,20)(H,21,22)
InChIKey
HSHVHNIOQTZSOQ-UHFFFAOYSA-N
Canonic Smiles
CC(COc1cccc(c1[O-])c1nc2c([nH]1)ccc(c2)C(=[NH2+])N)C
Isomeric Smiles
c1(ccc2c(c1)nc([nH]2)c1cccc(c1[O-])OCC(C)C)C(=[NH2+])N
Calculated Properties
JChem
Acid pKa
9.1553545
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.57358897
LogD (pH = 7.4)
1.1218042
Log P
2.6040995
Molar Refractivity
125.2812
Polarizability
37.28031
Polar Surface Area
112.58
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.02
LOG S
-4.7
Solubility (Water)
7.57e-03 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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