Chemical ID: 7391747

COc1cc(cc(c1OC)OC)C2c3c(n[nH]c3C(=O)N2CCO)c4ccccc4O
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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