Molecule

ID:4794

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₄N₄O
Molecular Mass
372.46286
Exact Mass
372.19501141
Charge
0
InChI
InChI=1S/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27)/t15-/m0/s1
InChIKey
QVXYJVHNRPNRJL-HNNXBMFYSA-N
Canonic Smiles
COc1cc(cc(c1)c1ccc(cc1)C)[C@H](C#Cc1c(C)nc(nc1N)N)C
Isomeric Smiles
c1(c(C)nc(N)nc1N)C#C[C@@H](c1cc(c2ccc(C)cc2)cc(OC)c1)C
Calculated Properties
JChem
Acid pKa
17.613419
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.0895889
LogD (pH = 7.4)
4.4075227
Log P
4.6521297
Molar Refractivity
113.5324
Polarizability
43.696953
Polar Surface Area
87.05
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.22
LOG S
-5.14
Solubility (Water)
2.69e-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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