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Chemical ID: 7394387
Chemical ID:
7394387
Name [?]:
2-(4-chlorophenyl)-8-(2-hydroxy-3,5-dimethyl-phenyl)-3-(3-hydroxypropyl)-3,6,7-triazabicyclo[3.3.0]octa-7,9-dien-4-one
SMILES [?]:
Cc1cc(c(c(c1)c2c3c([nH]n2)C(=O)N(C3c4ccc(cc4)Cl)CCCO)O)C
InChi [?]:
InChI=1/C22H22ClN3O3/c1-12-10-13(2)21(28)16(11-12)18-17-19(25-24-18)22(29)26(8-3-9-27)20(17)14-4-6-15(23)7-5-14/h4-7,10-11,20,27-28H,3,8-9H2,1-2H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,29,25,18,22,19,21,24,26,3,7,2,4,17,20,6,9,8,10,16,5,13,23,12,11,15,27,28,14/E:(4,5)(6,7)/rA:29cCCCCCCCCCCNNCONCCCCCCCClCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;d8s11;s10;d13;s13;s9s15;s16;s17;d18;s19;d20;d17s21;s20;s15;s24;s25;s26;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22ClN3O3 |
All Atoms: | 51 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1162 |
Area: | 607.817 |
Solvation: | -5.07923 |
Coulombic: | -61.1405 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 411.881 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.92 |
LogP (Chemaxon): | 3.72 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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