Molecule

ID:5714

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₇N₃O₃
Molecular Mass
379.53678
Exact Mass
379.28349206
Charge
0
InChI
InChI=1S/C21H37N3O3/c1-18(2)16-19(21(26)27)23-20(25)12-10-8-6-4-3-5-7-9-11-14-24-15-13-22-17-24/h13,15,17-19H,3-12,14,16H2,1-2H3,(H,23,25)(H,26,27)/t19-/m0/s1
InChIKey
PSJOKLGFODYIHJ-IBGZPJMESA-N
Canonic Smiles
CC(C[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCn1ccnc1)C
Isomeric Smiles
O=C(N[C@@H](CC(C)C)C(=O)O)CCCCCCCCCCCn1ccnc1
Calculated Properties
JChem
Acid pKa
4.261443
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.5387478
LogD (pH = 7.4)
2.8428288
Log P
3.4849024
Molar Refractivity
107.2275
Polarizability
41.934307
Polar Surface Area
84.22
Rotatable Bonds
16
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.36
LOG S
-4.76
Solubility (Water)
6.54e-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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