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Chemical ID: 7394888
Chemical ID:
7394888
Name [?]:
8-(3,4-dimethoxyphenyl)-2-(2-hydroxyphenyl)-7-(3-hydroxypropyl)-3,4,7-triazabicyclo[3.3.0]octa-2,9-dien-6-one
SMILES [?]:
COc1ccc(cc1OC)C2c3c(n[nH]c3C(=O)N2CCCO)c4ccccc4O
InChi [?]:
InChI=1/C22H23N3O5/c1-29-16-9-8-13(12-17(16)30-2)21-18-19(14-6-3-4-7-15(14)27)23-24-20(18)22(28)25(21)10-5-11-26/h3-4,6-9,12,21,26-27H,5,10-11H2,1-2H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,10,26,27,21,25,28,5,4,20,22,7,6,24,29,3,8,12,13,16,11,17,14,15,19,23,30,18,2,9/rA:30cCOCCCCCCOCCCCNNCCONCCCOCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;d13;s14;d12s15;s16;d17;s11s17;s19;s20;s21;s22;s13;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23N3O5 |
All Atoms: | 53 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.25985 |
Area: | 599.339 |
Solvation: | -8.72363 |
Coulombic: | -73.3165 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 409.435 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.2 |
LogP (Chemaxon): | 1.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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