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Chemical ID: 4367653
Chemical ID:
4367653
Name [?]:
1-(3-methyl-1,1-dioxo-thiolan-3-yl)-3-(4-nitrophenyl)-urea
SMILES [?]:
CC1(CCS(=O)(=O)C1)NC(=O)Nc2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H15N3O5S/c1-12(6-7-21(19,20)8-12)14-11(16)13-9-2-4-10(5-3-9)15(17)18/h2-5H,6-8H2,1H3,(H2,13,14,16)
InChi Info:
AuxInfo=1/1/N:1,14,18,15,17,3,4,8,13,16,10,2,12,9,19,11,20,21,6,7,5/E:(2,3)(4,5)(17,18)(19,20)/CRV:15.5,21.6/rA:21cCCCCSOOCNCONCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;d5;s2s5;s2;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15N3O5S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 2.8839 |
Area: | 487.152 |
Solvation: | -9.2949 |
Coulombic: | -46.0339 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 313.331 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 1.04 |
LogP (Chemaxon): | 0.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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