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Chemical ID: 7456726
Chemical ID:
7456726
Name [?]:
N-[5-(3,4-dimethoxyphenyl)-3H-1,3,4-thiadiazol-2-ylidene]propanamide
SMILES [?]:
CCC(=O)N=c1[nH]nc(s1)c2ccc(c(c2)OC)OC
InChi [?]:
InChI=1/C13H15N3O3S/c1-4-11(17)14-13-16-15-12(20-13)8-5-6-9(18-2)10(7-8)19-3/h5-7H,4H2,1-3H3,(H,14,16,17)
InChi Info:
AuxInfo=1/1/N:1,20,18,2,12,13,16,11,14,15,3,9,6,5,8,7,4,19,17,10/rA:20nCCCONCNNCSCCCCCCOCOC/rB:s1;s2;d3;s3;w5;s6;s7;d8;s6s9;s9;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15N3O3S |
All Atoms: | 35 |
Heavy Atoms: | 20 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 7.37528 |
Area: | 491.546 |
Solvation: | -4.91338 |
Coulombic: | -40.4621 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 5 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 2.12 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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