Molecule

ID:3668

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₁N₅O₁₁S₂--
Molecular Mass
619.58044
Exact Mass
619.06789852
Charge
-2
InChI
InChI=1S/C24H23N5O11S2/c25-16(22(31)32)10-40-24(35)20(26-18(30)9-15-2-1-7-41-15)21-27-19(23(33)34)13(11-42-21)4-3-12-5-6-14(28(36)37)8-17(12)29(38)39/h1-8,16,20-21,27H,9-11,25H2,(H,26,30)(H,31,32)(H,33,34)/p-2/b4-3+/t16-,20+,21+/m1/s1
InChIKey
GPHOELDACAWWAE-OFKRYJGVSA-L
Canonic Smiles
O=C(N[C@@H]([C@@H]1SCC(=C(N1)C(=O)[O-])/C=C/c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)OC[C@H](C(=O)[O-])N)Cc1cccs1
Isomeric Smiles
N[C@H](COC(=O)[C@@H](NC(=O)Cc1cccs1)[C@H]1NC(=C(CS1)/C=C/c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)[O-])C(=O)[O-]
Calculated Properties
JChem
Acid pKa
1.7159101
H Acceptors
12
H Donor
3
LogD (pH = 5.5)
-2.873112
LogD (pH = 7.4)
-4.0504527
Log P
-0.75985867
Molar Refractivity
171.2316
Polarizability
55.869156
Polar Surface Area
265.35
Rotatable Bonds
14
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.47
LOG S
-5.38
Solubility (Water)
2.76e-03 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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