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Chemical ID: 7467682

COc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)c4ccccc4

Chemical ID:

7467682

Name [?]:

7-(4-methoxyphenyl)-4-phenacyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one

SMILES [?]:

COc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)c4ccccc4

InChi [?]:

InChI=1/C21H16N2O3S/c1-26-16-9-7-14(8-10-16)17-12-27-20-19(17)21(25)23(13-22-20)11-18(24)15-5-3-2-4-6-15/h2-10,12-13H,11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,25,24,26,23,27,5,7,4,8,19,10,17,6,22,3,9,20,13,12,14,18,16,21,15,2,11/E:(3,4)(5,6)(7,8)(9,10)/rA:27nCOCCCCCCCCSCCCONCNCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;d20;s20;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₆N₂O₃S
All Atoms:	43
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	9.41875
Area:	572.624
Solvation:	-4.89687
Coulombic:	-38.4236

Bond Count [?]

All:	30
Single:	19
Double:	11
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	376.429
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.29
LogP (Chemaxon):	3.46

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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