ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4126035

Chemical ID:

4126035

Name [?]:

ethyl 2-methyl-4-phenyl-6-thia-3,4-diazabicyclo[3.3.0]octa-2,7,9-triene-7-carboxylate

SMILES [?]:

CCOC(=O)c1cc2c(nn(c2s1)c3ccccc3)C

InChi [?]:

InChI=1/C15H14N2O2S/c1-3-19-15(18)13-9-12-10(2)16-17(14(12)20-13)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,2,17,16,18,15,19,7,9,14,8,6,12,4,10,11,5,3,13/E:(5,6)(7,8)/rA:20nCCOCOCCCCNNCSCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d8s11;s6s12;s11;s14;d15;s16;d17;d14s18;s9;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₄N₂O₂S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	9.83084
Area:	487.773
Solvation:	-2.36349
Coulombic:	-26.0034

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	286.35
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.96
LogP (Chemaxon):	3.06

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