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Chemical ID: 6042069
Chemical ID:
6042069
Name [?]:
5-[3-[4-(2-chlorophenyl)piperazin-1-yl]carbonylpropyl]-8-methyl-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
Cc1ccc2c(c1)N(C(=O)CO2)CCCC(=O)N3CCN(CC3)c4ccccc4Cl
InChi [?]:
InChI=1/C23H26ClN3O3/c1-17-8-9-21-20(15-17)27(23(29)16-30-21)10-4-7-22(28)26-13-11-25(12-14-26)19-6-3-2-5-18(19)24/h2-3,5-6,8-9,15H,4,7,10-14,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,27,26,14,28,25,15,3,4,13,20,22,19,23,7,11,2,29,24,6,5,16,9,30,21,18,8,17,10,12/E:(11,12)(13,14)/rA:30nCCCCCCCNCOCOCCCCONCCNCCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s5s11;s8;s13;s14;s15;d16;s16;s18;s19;s20;s21;s18s22;s21;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26ClN3O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5992 |
Area: | 657.279 |
Solvation: | -4.8328 |
Coulombic: | -47.6624 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 427.924 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.5 |
LogP (Chemaxon): | 3.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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