Chemical ID: 4884041

CC(C)Oc1cccc(c1)c2nnc3n2N=C(CS3)c4ccc5ccccc5c4
Chemical ID:
4884041
Name [?]:
7-(3-isopropoxyphenyl)-4-(2-naphthyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-triene
SMILES [?]:
CC(C)Oc1cccc(c1)c2nnc3n2N=C(CS3)c4ccc5ccccc5c4
InChi [?]:
InChI=1/C23H20N4OS/c1-15(2)28-20-9-5-8-19(13-20)22-24-25-23-27(22)26-21(14-29-23)18-11-10-16-6-3-4-7-17(16)12-18/h3-13,15H,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,25,26,7,24,27,8,6,22,21,29,10,18,2,23,28,20,9,5,17,11,14,12,13,16,15,4,19/E:(1,2)/rA:29nCCCOCCCCCCCNNCNNCCSCCCCCCCCCC/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s9;d11;s12;d13;s11s14;s15;d16;s17;s14s18;s17;s20;d21;s22;s23;d24;s25;d26;d23s27;d20s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H20N4OS
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:12.4823
Area:612.278
Solvation:-2.82465
Coulombic:-22.3964
Bond Count [?]
All:33
Single:22
Double:11
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:400.497
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:7.09
LogP (Chemaxon):4.83

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Descriptor Annotations

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