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Chemical ID: 4870485
Chemical ID:
4870485
Name [?]:
3-(3-chlorophenyl)-7-[(4-hydroxy-3,5-ditert-butyl-phenyl)methylene]-6-thia-1,2,4-triazabicyclo[3.3.0]octa-2,4-dien-8-one
SMILES [?]:
CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C=c2c(=O)n3c(s2)nc(n3)c4cccc(c4)Cl
InChi [?]:
InChI=1/C25H26ClN3O2S/c1-24(2,3)17-10-14(11-18(20(17)30)25(4,5)6)12-19-22(31)29-23(32-19)27-21(28-29)15-8-7-9-16(26)13-15/h7-13,30H,1-6H3
InChi Info:
AuxInfo=1/0/N:1,3,4,13,14,15,28,27,29,6,8,16,31,7,26,30,5,9,17,10,24,18,21,2,12,32,23,25,20,11,19,22/E:(1,2,3,4,5,6)(10,11)(17,18)(24,25)/rA:32nCCCCCCCCCCOCCCCCCCONCSNCNCCCCCCCl/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s10;s9;s12;s12;s12;s7;w16;s17;d18;s18;s20;s17s21;d21;s23;s20d24;s24;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H26ClN3O2S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.4531 |
Area: | 678.289 |
Solvation: | -2.50415 |
Coulombic: | -43.4734 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 468.012 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 7.28 |
LogP (Chemaxon): | 7.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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