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Chemical ID: 6041888
Chemical ID:
6041888
Name [?]:
5-[3-[4-(4-nitrophenyl)piperazin-1-yl]carbonylpropyl]-8-tert-butyl-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
CC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CCCC(=O)N3CCN(CC3)c4ccc(cc4)[N+](=O)[O-]
InChi [?]:
InChI=1/C26H32N4O5/c1-26(2,3)19-6-11-23-22(17-19)29(25(32)18-35-23)12-4-5-24(31)28-15-13-27(14-16-28)20-7-9-21(10-8-20)30(33)34/h6-11,17H,4-5,12-16,18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,17,18,6,28,32,29,31,7,16,23,25,22,26,10,14,5,27,30,9,8,19,12,2,24,21,11,33,20,13,34,35,15/E:(1,2,3)(7,8)(9,10)(13,14)(15,16)(33,34)/CRV:30.5/rA:35nCCCCCCCCCCNCOCOCCCCONCCNCCCCCCCCN+OO-/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s9;s11;d12;s12;s8s14;s11;s16;s17;s18;d19;s19;s21;s22;s23;s24;s21s25;s24;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H32N4O5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.97729 |
Area: | 735.91 |
Solvation: | -10.4205 |
Coulombic: | -58.2523 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 480.556 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 4.02 |
LogP (Chemaxon): | 3.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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