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Chemical ID: 7443249
Chemical ID:
7443249
Name [?]:
N-[5-[(3,4-dimethoxyphenyl)methyl]-3H-1,3,4-thiadiazol-2-ylidene]-3-nitro-benzamide
SMILES [?]:
COc1ccc(cc1OC)Cc2n[nH]c(=NC(=O)c3cccc(c3)N(=O)=O)s2
InChi [?]:
InChI=1/C18H16N4O5S/c1-26-14-7-6-11(8-15(14)27-2)9-16-20-21-18(28-16)19-17(23)12-4-3-5-13(10-12)22(24)25/h3-8,10H,9H2,1-2H3,(H,19,21,23)
InChi Info:
AuxInfo=1/1/N:1,10,21,20,22,5,4,7,11,24,6,19,23,3,8,12,17,15,16,13,14,25,18,26,27,2,9,28/E:(24,25)/CRV:22.5/rA:28nCOCCCCCCOCCCNNCNCOCCCCCCNOOS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s13;s14;w15;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;d25;d25;s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N4O5S |
All Atoms: | 44 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.02078 |
Area: | 621.323 |
Solvation: | -11.5123 |
Coulombic: | -51.8423 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 400.41 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.32 |
LogP (Chemaxon): | 3.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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