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Chemical ID: 7427195
Chemical ID:
7427195
Name [?]:
N-[8-[(3-methoxyphenyl)methyl]-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]-3-nitrido-propanamide
SMILES [?]:
COc1cccc(c1)CN2C3CS(=O)(=O)CC3SC2=NC(=O)CC#N
InChi [?]:
InChI=1/C16H17N3O4S2/c1-23-12-4-2-3-11(7-12)8-19-13-9-25(21,22)10-14(13)24-16(19)18-15(20)5-6-17/h2-4,7,13-14H,5,8-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,4,23,24,8,9,12,16,7,3,11,17,21,19,25,20,10,22,14,15,2,18,13/E:(21,22)/CRV:25.6/rA:25cCOCCCCCCCNCCSOOCCSCNCOCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;s12;d13;d13;s13;s11s16;s17;s10s18;w19;s20;d21;s21;s23;t24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17N3O4S2 |
All Atoms: | 42 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.4189 |
Area: | 547.62 |
Solvation: | -7.2716 |
Coulombic: | -30.706 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 379.456 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 1.71 |
LogP (Chemaxon): | 1.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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