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Chemical ID: 6773570
Chemical ID:
6773570
Name [?]:
N-(3,4-dimethylphenyl)-2-[[5-imino-4-(4-methoxyphenyl)-7-methyl-2,4,8,9-tetrazabicyclo[4.3.0]nona-2,7,10-trien-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1ccc(cc1C)NC(=O)CSc2nc3c(c(n[nH]3)C)c(=N)n2c4ccc(cc4)OC
InChi [?]:
InChI=1/C23H24N6O2S/c1-13-5-6-16(11-14(13)2)25-19(30)12-32-23-26-22-20(15(3)27-28-22)21(24)29(23)17-7-9-18(31-4)10-8-17/h5-11,24H,12H2,1-4H3,(H,25,30)(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,8,21,32,3,4,26,30,27,29,6,12,2,7,18,5,25,28,10,17,22,16,14,23,9,15,19,20,24,11,31,13/E:(7,8)(9,10)/rA:32nCCCCCCCCNCOCSCNCCCNNCCNNCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;d14;s15;d16;s17;d18;s16s19;s18;s17;w22;s14s22;s24;s25;d26;s27;d28;d25s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24N6O2S |
All Atoms: | 56 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.508 |
Area: | 669.508 |
Solvation: | -5.2297 |
Coulombic: | -60.6231 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 448.542 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.63 |
LogP (Chemaxon): | 4.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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