ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4692886

Chemical ID:

4692886

Name [?]:

(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 4-chlorobenzoate

SMILES [?]:

CSc1nc2c(c(n1)OC(=O)c3ccc(cc3)Cl)CCCC2

InChi [?]:

InChI=1/C16H15ClN2O2S/c1-22-16-18-13-5-3-2-4-12(13)14(19-16)21-15(20)10-6-8-11(17)9-7-10/h6-9H,2-5H2,1H3

InChi Info:

AuxInfo=1/0/N:1,20,21,19,22,13,17,14,16,12,15,6,5,7,10,3,18,4,8,11,9,2/E:(6,7)(8,9)/rA:22nCSCNCCCNOCOCCCCCCClCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s6;s19;s20;s5s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₅ClN₂O₂S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2872
Area:	518.102
Solvation:	-1.66536
Coulombic:	-33.7443

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	334.821
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.33
LogP (Chemaxon):	4.85

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