Chemical ID: 3938013

COCCn1c(nnc1SCC(=O)c2ccc3c(c2)OCCO3)c4ccco4
Chemical ID:
3938013
Name [?]:
1-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-2-[[5-(2-furyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILES [?]:
COCCn1c(nnc1SCC(=O)c2ccc3c(c2)OCCO3)c4ccco4
InChi [?]:
InChI=1/C19H19N3O5S/c1-24-8-6-22-18(16-3-2-7-25-16)20-21-19(22)28-12-14(23)13-4-5-15-17(11-13)27-10-9-26-15/h2-5,7,11H,6,8-10,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,25,15,16,4,27,3,22,21,19,11,14,12,17,24,18,6,9,7,8,5,13,2,28,23,20,10/rA:28nCOCCNCNNCSCCOCCCCCCOCCOCCCCO/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;s20;s21;s17s22;s6;d24;s25;d26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H19N3O5S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:9.09223
Area:624.879
Solvation:-6.52973
Coulombic:-51.5871
Bond Count [?]
All:31
Single:23
Double:8
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:401.437
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.25
LogP (Chemaxon):1.38

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Descriptor Annotations

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