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Chemical ID: 5973491
Chemical ID:
5973491
Name [?]:
5-[[5-[4-(3-chlorophenyl)piperazin-1-yl]carbonyl-2-furyl]methyl]-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
c1ccc2c(c1)N(C(=O)CO2)Cc3ccc(o3)C(=O)N4CCN(CC4)c5cccc(c5)Cl
InChi [?]:
InChI=1/C24H22ClN3O4/c25-17-4-3-5-18(14-17)26-10-12-27(13-11-26)24(30)22-9-8-19(32-22)15-28-20-6-1-2-7-21(20)31-16-23(28)29/h1-9,14H,10-13,15-16H2
InChi Info:
AuxInfo=1/0/N:1,2,28,29,27,6,3,14,15,22,24,21,25,31,12,10,30,26,13,5,4,16,8,18,32,23,20,7,9,19,11,17/E:(10,11)(12,13)/rA:32nCCCCCCNCOCOCCCCCOCONCCNCCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s4s10;s7;s12;d13;s14;d15;s13s16;s16;d18;s18;s20;s21;s22;s23;s20s24;s23;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22ClN3O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.892 |
Area: | 653.822 |
Solvation: | -4.45355 |
Coulombic: | -58.8938 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 451.902 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.2 |
LogP (Chemaxon): | 2.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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