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Chemical ID: 7400272
Chemical ID:
7400272
Name [?]:
3-[(4-benzhydrylpiperazin-1-yl)carbonylmethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
SMILES [?]:
c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)C(=O)CC4C(=O)NC5CCCCC5N4
InChi [?]:
InChI=1/C27H34N4O2/c32-25(19-24-27(33)29-23-14-8-7-13-22(23)28-24)30-15-17-31(18-16-30)26(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,22-24,26,28H,7-8,13-19H2,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,11,2,6,10,12,30,29,3,5,9,13,31,28,16,18,15,19,22,4,8,32,27,23,20,7,24,33,26,17,14,21,25/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(20,21)/rA:33cCCCCCCCCCCCCCNCCNCCCOCCCONCCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s7;s14;s15;s16;s17;s14s18;s17;d20;s20;s22;s23;d24;s24;s26;s27;s28;s29;s30;s27s31;s23s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N4O2 |
All Atoms: | 67 |
Heavy Atoms: | 33 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 13.4322 |
Area: | 674.305 |
Solvation: | -3.42544 |
Coulombic: | -54.1234 |
Bond Count [?]
All: | 37 |
Single: | 29 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 446.585 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.58 |
LogP (Chemaxon): | 2.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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