ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7446293

Chemical ID:

7446293

Name [?]:

N-[5-(2-ethoxyethyl)-3H-1,3,4-thiadiazol-2-ylidene]-4-fluoro-benzamide

SMILES [?]:

CCOCCc1n[nH]c(=NC(=O)c2ccc(cc2)F)s1

InChi [?]:

InChI=1/C13H14FN3O2S/c1-2-19-8-7-11-16-17-13(20-11)15-12(18)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,17,18)

InChi Info:

AuxInfo=1/1/N:1,2,14,18,15,17,5,4,13,16,6,11,9,19,10,7,8,12,3,20/E:(3,4)(5,6)/rA:20nCCOCCCNNCNCOCCCCCCFS/rB:s1;s2;s3;s4;s5;d6;s7;s8;w9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s6s9;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₄FN₃O₂S
All Atoms:	34
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.45622
Area:	496.8
Solvation:	-3.96376
Coulombic:	-38.7604

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	6
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	295.334
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.57
LogP (Chemaxon):	2.59

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