| CAS Number | 856925-75-2 |
| Catalog Number | AG004PQX(AGN-PC-0V1VSH) |
| Chemical Name | (S)-nitro-Blebbistatin |
| IUPAC Name | (3aS)-3a-hydroxy-7-nitro-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one |
| InChI | InChI=1S/C17H13N3O4/c21-15-13-7-6-12(20(23)24)10-14(13)18-16-17(15,22)8-9-19(16)11-4-2-1-3-5-11/h1-7,10,22H,8-9H2/t17-/m1/s1 |
| InChI Key | VIMYHNYWFMRDKQ-QGZVFWFLSA-N |
| MDL Number | MFCD17018077 |
| Molecular Formula | C17H13N3O4 |
| Molecular Weight | 323.3028 |
| SMILES | O=C1[C@@]2(O)C(N(C3=CC=CC=C3)CC2)=NC4=C1C=CC([N+]([O-])=O)=C4 |
| Synonyms | S-(-)-7-Desmethyl-8-nitro Blebbistatin,
856925-75-2,
(S)-nitro-Blebbistatin,
CTK8E6633,
DTXSID50471524,
ZINC36377251,
AKOS025295839,
RT-015597,
FT-0666465,
(3aS)-1,2,3,3a-Tetrahydro-3a-hydroxy-7-nitro-1-phenyl-4H-pyrrolo[2,3-b]quinolin-4-one,
1,2,3,3a-Tetrahydro-3aalpha-hydroxy-7-nitro-1-phenyl-4H-pyrrolo[2,3-b]quinoline-4-one,
CID11738810,
CID 11738810,
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| Complexity | 581 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 323.091g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 323.308g/mol |
| Monoisotopic Mass | 323.091g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 98.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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