Molecule

ID:3312

General Information
Structure
Molecular Formula
C₁₅H₂₈N₄O₄
Molecular Mass
328.40722
Exact Mass
328.2110554
Charge
0
InChI
InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10-,11-,12-,13+/m1/s1
InChIKey
XRQDFNLINLXZLB-VEGXAWMVSA-N
Canonic Smiles
CCC([C@H]([C@H]1[C@H](NC(=N)N)C[C@H]([C@@H]1O)C(=O)O)NC(=O)C)CC
Isomeric Smiles
CCC(CC)[C@@H](NC(=O)C)[C@@H]1[C@@H](O)[C@@H](C[C@H]1NC(=N)N)C(=O)O
Calculated Properties
JChem
Acid pKa
4.183867
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-2.1383579
LogD (pH = 7.4)
-2.121641
Log P
-2.1214879
Molar Refractivity
94.4604
Polarizability
33.063732
Polar Surface Area
148.53
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.27
LOG S
-2.94
Solubility (Water)
3.80e-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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