ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7189482

Chemical ID:

7189482

Name [?]:

methyl 3-(2-chlorophenyl)-6-thia-3-azabicyclo[3.3.0]octa-7,9-diene-7-carboxylate

SMILES [?]:

COC(=O)c1cc2c(s1)CN(C2)c3ccccc3Cl

InChi [?]:

InChI=1/C14H12ClNO2S/c1-18-14(17)12-6-9-7-16(8-13(9)19-12)11-5-3-2-4-10(11)15/h2-6H,7-8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,15,17,14,6,12,10,7,18,13,5,8,3,19,11,4,2,9/rA:19cCOCOCCCCSCNCCCCCCCCl/rB:s1;s2;d3;s3;d5;s6;d7;s5s8;s8;s10;s7s11;s11;s13;d14;s15;d16;d13s17;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₂ClNO₂S
All Atoms:	31
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	9.37797
Area:	472.961
Solvation:	-2.44607
Coulombic:	-28.2813

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	293.769
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.76
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