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Chemical ID: 4807263
Chemical ID:
4807263
Name [?]:
3-[(1,1-dioxothiolan-3-yl)methyl]-1-phenyl-urea
SMILES [?]:
c1ccc(cc1)NC(=O)NCC2CCS(=O)(=O)C2
InChi [?]:
InChI=1/C12H16N2O3S/c15-12(14-11-4-2-1-3-5-11)13-8-10-6-7-18(16,17)9-10/h1-5,10H,6-9H2,(H2,13,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,13,14,11,18,12,4,8,10,7,9,16,17,15/E:(2,3)(4,5)(16,17)/CRV:18.6/rA:18cCCCCCCNCONCCCCSOOC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;s12;s13;s14;d15;d15;s12s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16N2O3S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.21302 |
Area: | 454.839 |
Solvation: | -4.15795 |
Coulombic: | -35.4275 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 268.333 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.05 |
LogP (Chemaxon): | 0.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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