Molecule

ID:6231

General Information
Structure
Molecular Formula
C₁₃H₁₇N₅OS
Molecular Mass
291.37198
Exact Mass
291.11538119
Charge
0
InChI
InChI=1S/C13H17N5OS/c14-8(4-3-7-17-13(15)16)11(19)12-18-9-5-1-2-6-10(9)20-12/h1-2,5-6,8H,3-4,7,14H2,(H4,15,16,17)/t8-/m0/s1
InChIKey
MAJHCCQPIDXPAN-QMMMGPOBSA-N
Canonic Smiles
NC(=N)NCCC[C@@H](C(=O)c1nc2c(s1)cccc2)N
Isomeric Smiles
C(=O)([C@@H](N)CCCNC(=N)N)c1sc2c(n1)cccc2
Calculated Properties
JChem
Acid pKa
16.515556
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-3.016066
LogD (pH = 7.4)
-1.7429612
Log P
0.78305846
Molar Refractivity
88.2881
Polarizability
31.273647
Polar Surface Area
117.88
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.59
LOG S
-3.35
Solubility (Water)
1.30e-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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