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Chemical ID: 7193475
Chemical ID:
7193475
Name [?]:
4-[[3-[(2-fluorophenyl)carbamoylmethyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitro-phenolate
SMILES [?]:
COc1cc(cc(c1[O-])[N+](=O)[O-])C=C2C(=O)N(C(=O)S2)CC(=O)Nc3ccccc3F
InChi [?]:
InChI=1/C19H14FN3O7S/c1-30-14-7-10(6-13(17(14)25)23(28)29)8-15-18(26)22(19(27)31-15)9-16(24)21-12-5-3-2-4-11(12)20/h2-8,25H,9H2,1H3,(H,21,24)/p-1
InChi Info:
AuxInfo=1/1/N:1,28,27,29,26,6,4,13,21,5,30,25,7,3,14,22,8,15,18,31,24,17,10,23,9,16,19,11,12,2,20/E:(28,29)/CRV:23.5/rA:31nCOCCCCCCO-N+OO-CCCONCOSCCONCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;d10;s10;s5;w13;s14;d15;s15;s17;d18;s14s18;s17;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H13FN3O7S- |
All Atoms: | 44 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -41.6814 |
Area: | 626.569 |
Solvation: | -57.3456 |
Coulombic: | -50.9795 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 446.387 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 10 |
XLogP: | 2.4 |
LogP (Chemaxon): | 2.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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