Molecule

ID:2986

General Information
Structure
MolImage
Molecular Formula
C₁₇H₃₄N₆O₅S
Molecular Mass
434.55406
Exact Mass
434.23113922
Charge
0
InChI
InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t12-,13+/m0/s1
InChIKey
NEDQLXHBVHSKNV-QWHCGFSZSA-N
Canonic Smiles
NCCCCNCCCNC(=O)CNC(=O)[C@H](NC(=O)CC[C@@H](C(=O)O)N)CS
Isomeric Smiles
NCCCCNCCCNC(=O)CNC(=O)[C@@H](CS)NC(=O)CC[C@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
1.9433807
H Acceptors
8
H Donor
8
LogD (pH = 5.5)
-12.085962
LogD (pH = 7.4)
-10.383117
Log P
-6.7100835
Molar Refractivity
110.8834
Polarizability
43.919975
Polar Surface Area
188.67
Rotatable Bonds
17
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.33
LOG S
-3.89
Solubility (Water)
5.66e-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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