Molecule

ID:1972

General Information
Structure
Molecular Formula
C₁₄H₁₇N₃O₅S₃
Molecular Mass
403.49688
Exact Mass
403.03303366
Charge
0
InChI
InChI=1S/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/t12-/m0/s1
InChIKey
RMOXCYSVWCHXII-LBPRGKRZSA-N
Canonic Smiles
CN[C@H]1CN(c2cccc(c2)OC)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N
Isomeric Smiles
c1(S(=O)(=O)N)sc2c([C@H](CN(S2(=O)=O)c2cc(ccc2)OC)NC)c1
Calculated Properties
JChem
Acid pKa
8.17532
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.56902564
LogD (pH = 7.4)
0.5442316
Log P
0.4756395
Molar Refractivity
92.7828
Polarizability
38.17273
Polar Surface Area
118.8
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.53
LOG S
-3.19
Solubility (Water)
2.63e-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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