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Chemical ID: 5714948
Chemical ID:
5714948
Name [?]:
(4-bromophenyl)-[2-(3-nitrophenyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-4,5-dioxo-pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
c1cc(cc(c1)N(=O)=O)C2C(=C(c3ccc(cc3)Br)[O-])C(=O)C(=O)N2CC[NH+]4CCOCC4
InChi [?]:
InChI=1/C23H22BrN3O6/c24-17-6-4-15(5-7-17)21(28)19-20(16-2-1-3-18(14-16)27(31)32)26(23(30)22(19)29)9-8-25-10-12-33-13-11-25/h1-7,14,20,28H,8-13H2
InChi Info:
AuxInfo=1/1/N:1,2,6,14,18,15,17,27,26,29,33,30,32,4,13,3,16,5,11,10,12,21,23,19,28,25,7,20,22,24,8,9,31/E:(4,5)(6,7)(10,11)(12,13)(31,32)/CRV:27.5/rA:33cCCCCCCNOOCCCCCCCCCBrO-COCONCCN+CCOCC/rB:s1;d2;s3;d4;d1s5;s5;d7;d7;s3;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s12;s11;d21;s21;d23;s10s23;s25;s26;s27;s28;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22BrN3O6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -46.1337 |
Area: | 647.071 |
Solvation: | -62.3104 |
Coulombic: | -20.596 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 516.341 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 2.7 |
LogP (Chemaxon): | 0.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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