ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4402562

Chemical ID:

4402562

Name [?]:

methyl 2-(7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)acetate

SMILES [?]:

Cc1c(sc2c1c(=O)n(cn2)CC(=O)OC)C

InChi [?]:

InChI=1/C11H12N2O3S/c1-6-7(2)17-10-9(6)11(15)13(5-12-10)4-8(14)16-3/h5H,4H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,17,16,12,10,2,3,13,6,5,7,11,9,14,8,15,4/rA:17nCCCSCCCONCNCCOOCC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s5d10;s9;s12;d13;s13;s15;s3;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₂N₂O₃S
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.50746
Area:	418.144
Solvation:	-2.94613
Coulombic:	-39.7913

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	252.291
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	-0.11
LogP (Chemaxon):	1.0

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