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Chemical ID: 7394530
Chemical ID:
7394530
Name [?]:
3-allyl-8-(2-hydroxy-3,5-dimethyl-phenyl)-2-(3-hydroxyphenyl)-3,6,7-triazabicyclo[3.3.0]octa-7,9-dien-4-one
SMILES [?]:
Cc1cc(c(c(c1)c2c3c([nH]n2)C(=O)N(C3c4cccc(c4)O)CC=C)O)C
InChi [?]:
InChI=1/C22H21N3O3/c1-4-8-25-20(14-6-5-7-15(26)11-14)17-18(23-24-19(17)22(25)28)16-10-12(2)9-13(3)21(16)27/h4-7,9-11,20,26-27H,1,8H2,2-3H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:26,1,28,25,19,18,20,24,3,7,22,2,4,17,21,6,9,8,10,16,5,13,12,11,15,23,27,14/rA:28cCCCCCCCCCCNNCONCCCCCCCOCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;d8s11;s10;d13;s13;s9s15;s16;s17;d18;s19;d20;d17s21;s21;s15;s24;d25;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21N3O3 |
All Atoms: | 49 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1297 |
Area: | 579.6 |
Solvation: | -4.36028 |
Coulombic: | -61.9762 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 375.421 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.43 |
LogP (Chemaxon): | 4.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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