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Chemical ID: 4900543
Chemical ID:
4900543
Name [?]:
None
SMILES [?]:
Cc1ccc2c(c1)c(=O)c3c(o2)C(=O)N(C3c4ccc(cc4)[N+](=O)[O-])c5nc(c(s5)C)C
InChi [?]:
InChI=1/C23H17N3O5S/c1-11-4-9-17-16(10-11)20(27)18-19(14-5-7-15(8-6-14)26(29)30)25(22(28)21(18)31-17)23-24-12(2)13(3)32-23/h4-10,19H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,32,31,3,18,22,19,21,4,7,2,28,29,17,20,6,5,10,16,8,11,13,26,27,15,23,9,14,24,25,12,30/E:(5,6)(7,8)(29,30)/CRV:26.5/rA:32cCCCCCCCCOCCOCONCCCCCCCN+OO-CNCCSCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;d13;s13;s10s15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;s15;d26;s27;d28;s26s29;s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H17N3O5S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.32106 |
Area: | 639.53 |
Solvation: | -8.66719 |
Coulombic: | -51.7146 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 447.464 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.16 |
LogP (Chemaxon): | 4.19 |
Name Annotations
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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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