Molecule

ID:2004

General Information
Structure
Molecular Formula
C₂₀H₂₈N₄O₄
Molecular Mass
388.46072
Exact Mass
388.2110554
Charge
0
InChI
InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
InChIKey
NITYDPDXAAFEIT-DYVFJYSZSA-N
Canonic Smiles
ONC(=O)C[C@H](C(=O)N[C@H](C(=O)NC)Cc1c[nH]c2c1cccc2)CC(C)C
Isomeric Smiles
ONC(=O)C[C@H](C(=O)N[C@H](C(=O)NC)Cc1c[nH]c2ccccc12)CC(C)C
Calculated Properties
JChem
Acid pKa
8.899379
H Acceptors
4
H Donor
5
LogD (pH = 5.5)
1.1456658
LogD (pH = 7.4)
1.1323627
Log P
1.1458383
Molar Refractivity
105.1707
Polarizability
41.876747
Polar Surface Area
123.32
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.23
LOG S
-3.98
Solubility (Water)
4.08e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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