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Chemical ID: 5702367
Chemical ID:
5702367
Name [?]:
(4-isopropoxyphenyl)-[2-(4-nitrophenyl)-4,5-dioxo-1-[2-(3,4,5,6-tetrahydro-2H-pyrazin-1-yl)ethyl]pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCNCC3)c4ccc(cc4)N(=O)=O)[O-]
InChi [?]:
InChI=1/C26H30N4O6/c1-17(2)36-21-9-5-19(6-10-21)24(31)22-23(18-3-7-20(8-4-18)30(34)35)29(26(33)25(22)32)16-15-28-13-11-27-12-14-28/h3-10,17,23,27,31H,11-16H2,1-2H3
InChi Info:
AuxInfo=1/1/N:1,3,28,32,7,9,29,31,6,10,23,25,22,26,20,19,2,27,8,30,5,12,13,11,17,15,24,21,14,33,36,18,16,34,35,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(34,35)/CRV:30.5/rA:36cCCCOCCCCCCCCCNCOCOCCN+CCNCCCCCCCCNOOO-/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s22;s23;s24;s21s25;s13;s27;d28;s29;d30;d27s31;s30;d33;d33;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H30N4O6 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -43.238 |
Area: | 707.393 |
Solvation: | -60.9229 |
Coulombic: | -30.719 |
Bond Count [?]
All: | 39 |
Single: | 28 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 494.54 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 10 |
XLogP: | 2.5 |
LogP (Chemaxon): | -2.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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