Chemical ID: 4367653

CC1(CCS(=O)(=O)C1)NC(=O)Nc2ccc(cc2)[N+](=O)[O-]
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

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Descriptor Annotations

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