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Chemical ID: 7391747
Chemical ID:
7391747
Name [?]:
7-(2-hydroxyethyl)-2-(2-hydroxyphenyl)-8-(3,4,5-trimethoxyphenyl)-3,4,7-triazabicyclo[3.3.0]octa-2,9-dien-6-one
SMILES [?]:
COc1cc(cc(c1OC)OC)C2c3c(n[nH]c3C(=O)N2CCO)c4ccccc4O
InChi [?]:
InChI=1/C22H23N3O6/c1-29-15-10-12(11-16(30-2)21(15)31-3)20-17-18(13-6-4-5-7-14(13)27)23-24-19(17)22(28)25(20)8-9-26/h4-7,10-11,20,26-27H,8-9H2,1-3H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,12,10,27,28,26,29,22,23,4,6,5,25,30,3,7,14,15,18,13,8,19,16,17,21,24,31,20,2,11,9/E:(1,2)(10,11)(15,16)(29,30)/rA:31cCOCCCCCCOCOCCCCNNCCONCCOCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;s13;s14;d15;s16;d14s17;s18;d19;s13s19;s21;s22;s23;s15;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23N3O6 |
All Atoms: | 54 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.85942 |
Area: | 599.805 |
Solvation: | -9.13571 |
Coulombic: | -81.1209 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 425.435 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 1.62 |
LogP (Chemaxon): | 1.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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