Molecule

ID:4617

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₅N₅O
Molecular Mass
399.4882
Exact Mass
399.20591045
Charge
0
InChI
InChI=1S/C24H25N5O/c1-16(19-8-4-3-5-9-19)27-24-14-22-21(15-26-24)17(2)28-29(22)20-10-6-7-18(13-20)11-12-23(25)30/h3-10,13-16H,11-12H2,1-2H3,(H2,25,30)(H,26,27)/t16-/m0/s1
InChIKey
ZFGCLYUGFRNYFE-INIZCTEOSA-N
Canonic Smiles
NC(=O)CCc1cccc(c1)n1nc(c2c1cc(nc2)N[C@H](c1ccccc1)C)C
Isomeric Smiles
c1c(cccc1)[C@H](C)Nc1cc2c(c(C)nn2c2cc(ccc2)CCC(=O)N)cn1
Calculated Properties
JChem
Acid pKa
15.995061
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0118148
LogD (pH = 7.4)
2.7141466
Log P
3.4752982
Molar Refractivity
120.4515
Polarizability
46.973934
Polar Surface Area
85.83
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.2
LOG S
-4.94
Solubility (Water)
4.62e-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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