Chemical ID: 4519704

c1cc(ccc1NC(=O)NC2CCS(=O)(=O)C2)[N+](=O)[O-]
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

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Descriptor Annotations

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