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Chemical ID: 6875073
Chemical ID:
6875073
Name [?]:
ethyl 4-[2-[7-(3-nitrophenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetyl]aminobenzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4cccc(c4)[N+](=O)[O-]
InChi [?]:
InChI=1/C23H18N4O6S/c1-2-33-23(30)14-6-8-16(9-7-14)25-19(28)11-26-13-24-21-20(22(26)29)18(12-34-21)15-4-3-5-17(10-15)27(31)32/h3-10,12-13H,2,11H2,1H3,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,2,28,27,29,7,11,8,10,31,15,24,17,6,26,9,30,23,13,20,19,21,4,18,12,16,32,14,22,5,33,34,3,25/E:(6,7)(8,9)(31,32)/CRV:27.5/rA:34nCCOCOCCCCCCNCOCNCNCCCOCCSCCCCCCN+OO-/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;d17;s18;d19;s16s20;d21;s20;d23;s19s24;s23;s26;d27;s28;d29;d26s30;s30;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18N4O6S |
All Atoms: | 52 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.00748 |
Area: | 706.586 |
Solvation: | -9.65716 |
Coulombic: | -73.9464 |
Bond Count [?]
All: | 37 |
Single: | 24 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 478.478 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.91 |
LogP (Chemaxon): | 3.57 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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