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Chemical ID: 6422917
Chemical ID:
6422917
Name [?]:
None
SMILES [?]:
CC(C)(C)OC(=O)N1c2cscc2-c3cccnc3C1O
InChi [?]:
InChI=1/C15H16N2O3S/c1-15(2,3)20-14(19)17-11-8-21-7-10(11)9-5-4-6-16-12(9)13(17)18/h4-8,13,18H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,16,15,17,12,10,14,13,9,19,20,6,2,18,8,21,7,5,11/E:(1,2,3)/rA:21cCCCCOCONCCSCCCCCCNCCO/rB:s1;s2;s2;s2;s5;d6;s6;s8;d9;s10;s11;s9d12;s13;s14;d15;s16;d17;d14s18;s8s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H16N2O3S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.25546 |
Area: | 460.6 |
Solvation: | -3.25956 |
Coulombic: | -51.0827 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 304.365 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.99 |
LogP (Chemaxon): | 2.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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