Chemical ID: 7396517

Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4ccc(c(c4)OC)O)CC=C)O
Chemical ID:
7396517
Name [?]:
3-allyl-8-(5-chloro-2-hydroxy-4-methyl-phenyl)-2-(4-hydroxy-3-methoxy-phenyl)-3,6,7-triazabicyclo[3.3.0]octa-7,9-dien-4-one
SMILES [?]:
Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4ccc(c(c4)OC)O)CC=C)O
InChi [?]:
InChI=1/C22H20ClN3O4/c1-4-7-26-21(12-5-6-15(27)17(9-12)30-3)18-19(24-25-20(18)22(26)29)13-10-14(23)11(2)8-16(13)28/h4-6,8-10,21,27-28H,1,7H2,2-3H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:29,1,25,28,19,20,27,3,23,6,2,18,5,7,21,4,22,10,9,11,17,14,8,13,12,16,26,30,15,24/rA:30cCCCCCCCClCCCNNCONCCCCCCCOCOCCCO/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;s21;s16;s27;d28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H20ClN3O4
All Atoms:50
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:8.82224
Area:602.042
Solvation:-6.22881
Coulombic:-68.0608
Bond Count [?]
All:33
Single:23
Double:10
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:425.865
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:3.53
LogP (Chemaxon):3.85

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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