Molecule

ID:4797

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₆N₄O
Molecular Mass
386.48944
Exact Mass
386.21066147
Charge
0
InChI
InChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)/t14-/m0/s1
InChIKey
XZXVRKHUCSXVBM-AWEZNQCLSA-N
Canonic Smiles
COc1cc(cc(c1)c1c(C)cccc1C)[C@H](C#Cc1c(C)nc(nc1N)N)C
Isomeric Smiles
c1(c(C#C[C@H](C)c2cc(cc(c3c(C)cccc3C)c2)OC)c(C)nc(N)n1)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
45.463417
Polar Surface Area
87.05
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.58
LOG S
-5.25
Solubility (Water)
2.17e-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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