Molecule

ID:3560

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₀N₆O₄
Molecular Mass
454.5221
Exact Mass
454.23285347
Charge
0
InChI
InChI=1S/C23H30N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17-18,31H,12,24H2,1-5H3,(H,26,30)/t17-,18-/m1/s1
InChIKey
HMPQTEPEMQZWQH-QZTJIDSGSA-N
Canonic Smiles
O=C(Cn1c(ncc(c1=O)N)c1ccccc1)N[C@@H]([C@H](c1nnc(o1)C(C)(C)C)O)C(C)C
Isomeric Smiles
CC(C)[C@@H](NC(=O)Cn1c(=O)c(N)cnc1c1ccccc1)[C@@H](O)c1nnc(o1)C(C)(C)C
Calculated Properties
JChem
Acid pKa
12.104912
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
1.1070802
LogD (pH = 7.4)
1.1070745
Log P
1.1070831
Molar Refractivity
123.8056
Polarizability
46.548798
Polar Surface Area
146.94
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.85
LOG S
-3.6
Solubility (Water)
1.13e-01 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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