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Chemical ID: 6609282

COc1ccccc1c2nnc(n2CCc3ccccc3)SCC(=O)c4ccc5c(c4)OCCO5

Chemical ID:

6609282

Name [?]:

1-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-2-[[5-(2-methoxyphenyl)-4-phenethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

SMILES [?]:

COc1ccccc1c2nnc(n2CCc3ccccc3)SCC(=O)c4ccc5c(c4)OCCO5

InChi [?]:

InChI=1/C27H25N3O4S/c1-32-23-10-6-5-9-21(23)26-28-29-27(30(26)14-13-19-7-3-2-4-8-19)35-18-22(31)20-11-12-24-25(17-20)34-16-15-33-24/h2-12,17H,13-16,18H2,1H3

InChi Info:

AuxInfo=1/0/N:1,19,18,20,6,5,17,21,7,4,27,28,15,14,34,33,31,23,16,26,8,24,3,29,30,9,12,10,11,13,25,2,35,32,22/E:(3,4)(7,8)/rA:35nCOCCCCCCCNNCNCCCCCCCCSCCOCCCCCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;d11;s9s12;s13;s14;s15;s16;d17;s18;d19;d16s20;s12;s22;s23;d24;s24;s26;d27;s28;d29;d26s30;s30;s32;s33;s29s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₅N₃O₄S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9315
Area:	733.339
Solvation:	-6.40203
Coulombic:	-45.7191

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	487.571
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	6.52
LogP (Chemaxon):	4.37

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

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Chemical Mix	Source	External ID	Descriptor	Value