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Chemical ID: 4519704
Chemical ID:
4519704
Name [?]:
3-(1,1-dioxothiolan-3-yl)-1-(4-nitrophenyl)-urea
SMILES [?]:
c1cc(ccc1NC(=O)NC2CCS(=O)(=O)C2)[N+](=O)[O-]
InChi [?]:
InChI=1/C11H13N3O5S/c15-11(13-9-5-6-20(18,19)7-9)12-8-1-3-10(4-2-8)14(16)17/h1-4,9H,5-7H2,(H2,12,13,15)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,12,13,17,6,11,3,8,7,10,18,9,19,20,15,16,14/E:(1,2)(3,4)(16,17)(18,19)/CRV:14.5,20.6/rA:20cCCCCCCNCONCCCSOOCN+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;s12;s13;d14;d14;s11s14;s3;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13N3O5S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 2.59799 |
Area: | 479.421 |
Solvation: | -9.38753 |
Coulombic: | -45.7494 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 299.304 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 0.62 |
LogP (Chemaxon): | 0.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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