Molecule

ID:4950

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₆N₆O₃S
Molecular Mass
440.60324
Exact Mass
440.25696004
Charge
0
InChI
InChI=1S/C20H36N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16,20,24H,5-9,21-22H2,1-4H3,(H,25,29)(H,26,27)/t14-,16-/m0/s1
InChIKey
ZXELQWLUDMEUHS-HOCLYGCPSA-N
Canonic Smiles
CC(CCC(=O)N[C@H](C(=O)N[C@H](C(=O)c1nccs1)CCCNC(N)N)C(C)C)C
Isomeric Smiles
C(=O)([C@H](CCCNC(N)N)NC(=O)[C@H](C(C)C)NC(=O)CCC(C)C)c1sccn1
Calculated Properties
JChem
Acid pKa
12.07888
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
0.15849075
LogD (pH = 7.4)
1.1790789
Log P
1.2333671
Molar Refractivity
116.7386
Polarizability
46.51651
Polar Surface Area
152.23
Rotatable Bonds
14
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.27
LOG S
-4.25
Solubility (Water)
2.48e-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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