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Chemical ID: 5363320
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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