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Chemical ID: 7389021
Chemical ID:
7389021
Name [?]:
2-(5-chloro-2-hydroxy-4-methyl-phenyl)-8-(3-ethoxy-4-isopentyloxy-phenyl)-7-(2-hydroxyethyl)-3,4,7-triazabicyclo[3.3.0]octa-2,9-dien-6-one
SMILES [?]:
CCOc1cc(ccc1OCCC(C)C)C2c3c(n[nH]c3C(=O)N2CCO)c4cc(c(cc4O)C)Cl
InChi [?]:
InChI=1/C27H32ClN3O5/c1-5-35-22-13-17(6-7-21(22)36-11-8-15(2)3)26-23-24(18-14-19(28)16(4)12-20(18)33)29-30-25(23)27(34)31(26)9-10-32/h6-7,12-15,26,32-33H,5,8-11H2,1-4H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,14,15,35,2,7,8,12,25,26,11,32,5,29,13,31,6,28,30,33,9,4,17,18,21,16,22,36,19,20,24,27,34,23,3,10/E:(2,3)/rA:36cCCOCCCCCCOCCCCCCCCNNCCONCCOCCCCCCOCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s13;s6;s16;s17;d18;s19;d17s20;s21;d22;s16s22;s24;s25;s26;s18;s28;d29;s30;d31;d28s32;s33;s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H32ClN3O5 |
All Atoms: | 68 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6565 |
Area: | 733.611 |
Solvation: | -7.68374 |
Coulombic: | -75.3453 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 514.013 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.97 |
LogP (Chemaxon): | 4.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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