Molecule

ID:2525

General Information
Structure
Molecular Formula
C₂₀H₂₆N₆O₄S
Molecular Mass
446.52324
Exact Mass
446.17362434
Charge
0
InChI
InChI=1S/C20H26N6O4S/c1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23)/t12-,14+,15-/m0/s1
InChIKey
VXDAVYUFYPFGDX-CFVMTHIKSA-N
Canonic Smiles
NC(=N)NCCC[C@H](C(=O)c1nc2c(s1)cccc2)NC(=O)[C@@H]1C[C@@H](CN1C(=O)C)O
Isomeric Smiles
CC(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)c1nc2c(s1)cccc2
Calculated Properties
JChem
Acid pKa
12.370926
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-3.225046
LogD (pH = 7.4)
-3.2203474
Log P
-1.1290715
Molar Refractivity
124.0363
Polarizability
45.02014
Polar Surface Area
161.5
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.1
LOG S
-3.52
Solubility (Water)
1.34e-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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