Molecule

ID:1161

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₈O₄S₃
Molecular Mass
454.50716
Exact Mass
454.03001397
Charge
0
InChI
InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12?/m1/s1
InChIKey
MLYYVTUWGNIJIB-PKEIRNPWSA-N
Canonic Smiles
O=C(N[C@@H]1C(=O)N2C1SCC(=C2C(=O)O)CSc1nnc(s1)C)Cn1cnnn1
Isomeric Smiles
S1C2N(C(=O)[C@H]2NC(=O)Cn2nnnc2)C(=C(C1)CSc1sc(nn1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0265586
H Acceptors
9
H Donor
2
LogD (pH = 5.5)
-3.9590034
LogD (pH = 7.4)
-4.991068
Log P
-1.5194101
Molar Refractivity
119.8562
Polarizability
39.86288
Polar Surface Area
156.09
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.4
LOG S
-2.97
Solubility (Water)
4.87e-01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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