Chemical ID: 5363320

CC1(CCS(=O)(=O)C1)NC(=O)Nc2cc(ccc2O)N(=O)=O
Chemical ID:
5363320
Name [?]:
3-(2-hydroxy-5-nitro-phenyl)-1-(3-methyl-1,1-dioxo-thiolan-3-yl)-urea
SMILES [?]:
CC1(CCS(=O)(=O)C1)NC(=O)Nc2cc(ccc2O)N(=O)=O
InChi [?]:
InChI=1/C12H15N3O6S/c1-12(4-5-22(20,21)7-12)14-11(17)13-9-6-8(15(18)19)2-3-10(9)16/h2-3,6,16H,4-5,7H2,1H3,(H2,13,14,17)
InChi Info:
AuxInfo=1/1/N:1,16,17,3,4,14,8,15,13,18,10,2,12,9,20,19,11,21,22,6,7,5/E:(18,19)(20,21)/CRV:15.5,22.6/rA:22cCCCCSOOCNCONCCCCCCONOO/rB:s1;s2;s3;s4;d5;d5;s2s5;s2;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s15;d20;d20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H15N3O6S
All Atoms:22
Heavy Atoms:22
Chiral Atoms:1
ZAP Information [?]
Total:2.63078
Area:495.13
Solvation:-9.74748
Coulombic:-61.3453
Bond Count [?]
All:23
Single:15
Double:8
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:329.33
H-Bond Donors:3
H-Bond Acceptors:9
XLogP:1.18
LogP (Chemaxon):-0.13

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