Molecule

ID:5158

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₃N₅O
Molecular Mass
397.47232
Exact Mass
397.19026038
Charge
0
InChI
InChI=1S/C24H23N5O/c1-14-8-9-29(17-5-6-18-20(11-17)27-13-24(18,2)3)22(30)21(14)15-4-7-19-16(10-15)12-26-23(25)28-19/h4-12,27H,13H2,1-3H3,(H2,25,26,28)
InChIKey
LHLGUOHREUTYTO-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc2c(n1)ccc(c2)c1c(C)ccn(c1=O)c1ccc2c(c1)NCC2(C)C
Isomeric Smiles
n1cc2c(nc1N)ccc(c2)c1c(=O)n(ccc1C)c1ccc2c(c1)NCC2(C)C
Calculated Properties
JChem
Acid pKa
16.463371
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.342706
LogD (pH = 7.4)
3.3669488
Log P
3.3672626
Molar Refractivity
121.2157
Polarizability
45.60007
Polar Surface Area
84.14
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.5
LOG S
-4.55
Solubility (Water)
1.12e-02 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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