Molecule

ID:6101

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₆N₄O₄
Molecular Mass
456.57774
Exact Mass
456.27365565
Charge
0
InChI
InChI=1S/C25H36N4O4/c1-17(2)13-18(15-23(30)28-33)24(31)27-21-14-19-16-29(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21,33H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21+/m1/s1
InChIKey
GCBPAPVOMPJQHK-NQIIRXRSSA-N
Canonic Smiles
ONC(=O)C[C@H](C(=O)N[C@@H]1Cc2cn(c3c2cccc3)CCCCCCNC1=O)CC(C)C
Isomeric Smiles
C(=O)(NO)C[C@H](C(=O)N[C@H]1C(=O)NCCCCCCn2cc(C1)c1c2cccc1)CC(C)C
Calculated Properties
JChem
Acid pKa
8.899385
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
2.6642766
LogD (pH = 7.4)
2.6509738
Log P
2.664449
Molar Refractivity
126.8104
Polarizability
50.269833
Polar Surface Area
112.46
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.93
LOG S
-4.52
Solubility (Water)
1.39e-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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