Molecule

ID:3888

General Information
Structure
MolImage
Molecular Formula
C₁₇H₃₂N₆O₃S
Molecular Mass
400.53938
Exact Mass
400.22565991
Charge
0
InChI
InChI=1S/C17H32N6O3S/c1-11(15(25)20-8-5-9-27)22-13(24)10-21-16(26)14(23-17(18)19)12-6-3-2-4-7-12/h11-12,14,27H,2-10H2,1H3,(H,20,25)(H,21,26)(H,22,24)(H4,18,19,23)/t11-,14-/m0/s1
InChIKey
YLLNYDDZOMCFDE-FZMZJTMJSA-N
Canonic Smiles
SCCCNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C1CCCCC1)NC(=N)N)C
Isomeric Smiles
C[C@H](NC(=O)CNC(=O)[C@@H](NC(=N)N)C1CCCCC1)C(=O)NCCCS
Calculated Properties
JChem
Acid pKa
10.16205
H Acceptors
6
H Donor
7
LogD (pH = 5.5)
-3.1641655
LogD (pH = 7.4)
-2.7158875
Log P
-0.32412055
Molar Refractivity
116.2144
Polarizability
41.066105
Polar Surface Area
149.2
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.67
LOG S
-3.88
Solubility (Water)
5.25e-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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