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Chemical ID: 5389964
Chemical ID:
5389964
Name [?]:
3-(1,1-dioxothiolan-3-yl)-1-(2-hydroxy-5-nitro-phenyl)-urea
SMILES [?]:
c1cc(c(cc1N(=O)=O)NC(=O)NC2CCS(=O)(=O)C2)O
InChi [?]:
InChI=1/C11H13N3O6S/c15-10-2-1-8(14(17)18)5-9(10)13-11(16)12-7-3-4-21(19,20)6-7/h1-2,5,7,15H,3-4,6H2,(H2,12,13,16)
InChi Info:
AuxInfo=1/1/N:1,2,15,16,5,20,14,6,4,3,11,13,10,7,21,12,8,9,18,19,17/E:(17,18)(19,20)/CRV:14.5,21.6/rA:21cCCCCCCNOONCONCCCSOOCO/rB:s1;d2;s3;d4;d1s5;s6;d7;d7;s4;s10;d11;s11;s13;s14;s15;s16;d17;d17;s14s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13N3O6S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 2.28295 |
Area: | 490.091 |
Solvation: | -9.96933 |
Coulombic: | -60.8281 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 315.304 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 9 |
XLogP: | 0.77 |
LogP (Chemaxon): | -0.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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