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Chemical ID: 7244442
Chemical ID:
7244442
Name [?]:
2-[5-oxo-7-(2-thienyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetic acid
SMILES [?]:
c1cc(sc1)c2csc3c2c(=O)n(cn3)CC(=O)O
InChi [?]:
InChI=1/C12H8N2O3S2/c15-9(16)4-14-6-13-11-10(12(14)17)7(5-19-11)8-2-1-3-18-8/h1-3,5-6H,4H2,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,5,16,7,14,6,3,17,10,9,11,15,13,18,19,12,4,8/E:(15,16)/rA:19nCCCSCCCSCCCONCNCCOO/rB:s1;d2;s3;d1s4;s3;d6;s7;s8;s6d9;s10;d11;s11;s13;s9d14;s13;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H8N2O3S2 |
All Atoms: | 27 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.41414 |
Area: | 440.07 |
Solvation: | -3.58761 |
Coulombic: | -47.9744 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 292.336 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.45 |
LogP (Chemaxon): | 1.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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