ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3967454

Chemical ID:

3967454

Name [?]:

methyl [5-(2-thienylcarbonyl)-3H-benzoimidazol-2-yl]aminoformate

SMILES [?]:

COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3cccs3

InChi [?]:

InChI=1/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)

InChi Info:

AuxInfo=1/1/N:1,19,18,11,12,20,9,10,13,8,17,15,6,3,14,7,5,16,4,2,21/rA:21nCOCONCNCCCCCCNCOCCCCS/rB:s1;s2;d3;s3;s5;s6;s7;s8;d9;s10;d11;d8s12;d6s13;s10;d15;s15;d17;s18;d19;s17s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₁N₃O₃S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.34158
Area:	480.07
Solvation:	-2.66017
Coulombic:	-59.7955

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	301.322
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	1.81
LogP (Chemaxon):	3.04

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