Molecule

ID:4570

General Information
Structure
Molecular Formula
C₂₂H₂₄N₆O₃
Molecular Mass
420.46436
Exact Mass
420.19098866
Charge
0
InChI
InChI=1S/C22H24N6O3/c1-15-11-20(26-22(25-15)27-10-8-23-13-27)28-9-2-3-17(28)21(29)24-7-6-16-4-5-18-19(12-16)31-14-30-18/h4-5,8,10-13,17H,2-3,6-7,9,14H2,1H3,(H,24,29)/t17-/m1/s1
InChIKey
LBCGUKCXRVUULK-QGZVFWFLSA-N
Canonic Smiles
O=C([C@H]1CCCN1c1cc(C)nc(n1)n1cncc1)NCCc1ccc2c(c1)OCO2
Isomeric Smiles
c1c2OCOc2ccc1CCNC(=O)[C@H]1CCCN1c1nc(nc(c1)C)n1ccnc1
Calculated Properties
JChem
Acid pKa
14.843693
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
1.3838793
LogD (pH = 7.4)
2.0718567
Log P
2.0983
Molar Refractivity
125.1746
Polarizability
43.323605
Polar Surface Area
94.4
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.24
LOG S
-3.12
Solubility (Water)
3.21e-01 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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