Chemical ID: 7389306

Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4cccc(c4)OC)CCO)O
Chemical ID:
7389306
Name [?]:
8-(5-chloro-2-hydroxy-4-methyl-phenyl)-3-(2-hydroxyethyl)-2-(3-methoxyphenyl)-3,6,7-triazabicyclo[3.3.0]octa-7,9-dien-4-one
SMILES [?]:
Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4cccc(c4)OC)CCO)O
InChi [?]:
InChI=1/C21H20ClN3O4/c1-11-8-16(27)14(10-15(11)22)18-17-19(24-23-18)21(28)25(6-7-26)20(17)12-4-3-5-13(9-12)29-2/h3-5,8-10,20,26-27H,6-7H2,1-2H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,25,20,19,21,26,27,3,23,6,2,18,22,5,7,4,10,9,11,17,14,8,13,12,16,28,29,15,24/rA:29cCCCCCCCClCCCNNCONCCCCCCCOCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d9s12;s11;d14;s14;s10s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s16;s26;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20ClN3O4
All Atoms:49
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:9.26859
Area:597.766
Solvation:-5.67555
Coulombic:-68.0165
Bond Count [?]
All:32
Single:23
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:413.854
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:3.04
LogP (Chemaxon):2.95

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Descriptor Annotations

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