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Chemical ID: 6131462
Chemical ID:
6131462
Name [?]:
N-isobutyl-5-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3-diene-4-carboxamide
SMILES [?]:
CC(C)CNC(=O)c1cnc2n(c1=O)CCS2
InChi [?]:
InChI=1/C11H15N3O2S/c1-7(2)5-12-9(15)8-6-13-11-14(10(8)16)3-4-17-11/h6-7H,3-5H2,1-2H3,(H,12,15)
InChi Info:
AuxInfo=1/1/N:1,3,15,16,4,9,2,8,6,13,11,5,10,12,7,14,17/E:(1,2)/rA:17nCCCCNCOCCNCNCOCCS/rB:s1;s2;s2;s4;s5;d6;s6;d8;s9;d10;s11;s8s12;d13;s12;s15;s11s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H15N3O2S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.60241 |
Area: | 425.71 |
Solvation: | -2.04034 |
Coulombic: | -43.9126 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 253.322 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.05 |
LogP (Chemaxon): | 0.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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