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Chemical ID: 7387255
Chemical ID:
7387255
Name [?]:
3-allyl-8-(5-chloro-2-hydroxy-4-methyl-phenyl)-2-(3-hydroxyphenyl)-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)O)CC=C)O
InChi [?]:
InChI=1/C21H18ClN3O3/c1-3-7-25-20(12-5-4-6-13(26)9-12)17-18(23-24-19(17)21(25)28)14-10-15(22)11(2)8-16(14)27/h3-6,8-10,20,26-27H,1,7H2,2H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:27,1,26,20,19,21,25,3,23,6,2,18,22,5,7,4,10,9,11,17,14,8,13,12,16,24,28,15/rA:28cCCCCCCCClCCCNNCONCCCCCCCOCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d9s12;s11;d14;s14;s10s16;s17;s18;d19;s20;d21;d18s22;s22;s16;s25;d26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18ClN3O3 |
All Atoms: | 46 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2028 |
Area: | 585.216 |
Solvation: | -4.42759 |
Coulombic: | -61.8741 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 395.839 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.62 |
LogP (Chemaxon): | 4.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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