Molecule

ID:4795

General Information
Structure
Molecular Formula
C₂₄H₂₆N₄O
Molecular Mass
386.48944
Exact Mass
386.21066147
Charge
0
InChI
InChI=1S/C24H26N4O/c1-14-8-15(2)10-19(9-14)20-11-18(12-21(13-20)29-5)16(3)6-7-22-17(4)27-24(26)28-23(22)25/h8-13,16H,1-5H3,(H4,25,26,27,28)/t16-/m0/s1
InChIKey
ATFDKOLABYIYCC-INIZCTEOSA-N
Canonic Smiles
COc1cc(cc(c1)c1cc(C)cc(c1)C)[C@H](C#Cc1c(C)nc(nc1N)N)C
Isomeric Smiles
n1c(c(C#C[C@H](C)c2cc(c3cc(C)cc(C)c3)cc(OC)c2)c(C)nc1N)N
Calculated Properties
JChem
Acid pKa
17.613419
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.6030102
LogD (pH = 7.4)
4.920944
Log P
5.165551
Molar Refractivity
118.5736
Polarizability
45.463837
Polar Surface Area
87.05
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.61
LOG S
-5.26
Solubility (Water)
2.13e-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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