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Chemical ID: 7393784
Chemical ID:
7393784
Name [?]:
2-(2-hydroxyphenyl)-7-(3-isopropoxypropyl)-8-(3,4,5-trimethoxyphenyl)-3,4,7-triazabicyclo[3.3.0]octa-2,9-dien-6-one
SMILES [?]:
CC(C)OCCCN1C(c2c(n[nH]c2C1=O)c3ccccc3O)c4cc(c(c(c4)OC)OC)OC
InChi [?]:
InChI=1/C26H31N3O6/c1-15(2)35-12-8-11-29-24(16-13-19(32-3)25(34-5)20(14-16)33-4)21-22(27-28-23(21)26(29)31)17-9-6-7-10-18(17)30/h6-7,9-10,13-15,24,30H,8,11-12H2,1-5H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,3,31,35,33,19,20,6,18,21,7,5,29,25,2,24,17,22,28,26,10,11,14,9,27,15,12,13,8,23,16,30,34,32,4/E:(1,2)(3,4)(13,14)(19,20)(32,33)/rA:35cCCCOCCCNCCCNNCCOCCCCCCOCCCCCCOCOCOC/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;d11;s12;d10s13;s8s14;d15;s11;s17;d18;s19;d20;d17s21;s22;s9;s24;d25;s26;d27;d24s28;s28;s30;s27;s32;s26;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31N3O6 |
All Atoms: | 66 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.92706 |
Area: | 680.787 |
Solvation: | -10.0926 |
Coulombic: | -71.7845 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 481.541 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.38 |
LogP (Chemaxon): | 2.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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