Chemical ID: 7162428

c1cc2c(cc1C[NH+]3CCN(CC3)C(=S)Nc4ccc(cc4F)Cl)OCO2
Chemical ID:
7162428
Name [?]:
4-(benzo[1,3]dioxol-5-ylmethyl)-N,N-bis[4-(benzo[1,3]dioxol-5-ylmethyl)-2,3,5,6-tetrahydropyrazin-6-yl]-2,3,5,6-tetrahydropyrazine-1-carbothioamide
SMILES [?]:
c1cc2c(cc1C[NH+]3CCN(CC3)C(=S)Nc4ccc(cc4F)Cl)OCO2
InChi [?]:
InChI=1/C19H19ClFN3O2S/c20-14-2-3-16(15(21)10-14)22-19(27)24-7-5-23(6-8-24)11-13-1-4-17-18(9-13)26-12-25-17/h1-4,9-10H,5-8,11-12H2,(H,22,27)/p+1
InChi Info:
AuxInfo=1/1/N:1,19,18,2,9,13,10,12,5,21,7,26,6,20,22,17,3,4,14,24,23,16,8,11,27,25,15/E:(5,6)(7,8)/rA:27nCCCCCCCN+CCNCCCSNCCCCCCFClOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;s17;d18;s19;d20;d17s21;s22;s20;s4;s25;s3s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H20ClFN3O2S+
All Atoms:47
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:-19.9494
Area:599.143
Solvation:-34.928
Coulombic:-8.34909
Bond Count [?]
All:30
Single:23
Double:7
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:408.898
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:4.15
LogP (Chemaxon):3.6

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Descriptor Annotations

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