ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7450681

Chemical ID:

7450681

Name [?]:

methyl [5-[(3,4-dimethoxyphenyl)methyl]-3H-1,3,4-thiadiazol-2-ylidene]aminoformate

SMILES [?]:

COc1ccc(cc1OC)Cc2n[nH]c(=NC(=O)OC)s2

InChi [?]:

InChI=1/C13H15N3O4S/c1-18-9-5-4-8(6-10(9)19-2)7-11-15-16-12(21-11)14-13(17)20-3/h4-6H,7H2,1-3H3,(H,14,16,17)

InChi Info:

AuxInfo=1/1/N:1,10,20,5,4,7,11,6,3,8,12,15,17,16,13,14,18,2,9,19,21/rA:21nCOCCCCCCOCCCNNCNCOOCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s13;s14;w15;s16;d17;s17;s19;s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅N₃O₄S
All Atoms:	36
Heavy Atoms:	21
Chiral Atoms:	None

ZAP Information [?]

Total:	7.00555
Area:	502.759
Solvation:	-5.56343
Coulombic:	-52.8027

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	1.57
LogP (Chemaxon):	None

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value