Chemical ID: 5389964

c1cc(c(cc1N(=O)=O)NC(=O)NC2CCS(=O)(=O)C2)O
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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Descriptor Annotations

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