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Chemical ID: 7444740
Chemical ID:
7444740
Name [?]:
(4-isopropoxyphenyl)-[2-(4-nitrophenyl)-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-4,5-dioxo-pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4ccc(cc4)N(=O)=O)[O-]
InChi [?]:
InChI=1/C27H31N3O7/c1-18(2)37-22-10-6-20(7-11-22)25(31)23-24(19-4-8-21(9-5-19)30(34)35)29(27(33)26(23)32)13-3-12-28-14-16-36-17-15-28/h4-11,18,24,31H,3,12-17H2,1-2H3
InChi Info:
AuxInfo=1/1/N:1,3,20,29,33,7,9,30,32,6,10,21,19,23,27,24,26,2,28,8,31,5,12,13,11,17,15,22,14,34,37,18,16,35,36,25,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(34,35)/CRV:30.5/rA:37cCCCOCCCCCCCCCNCOCOCCCN+CCOCCCCCCCCNOOO-/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;s25;s22s26;s13;s28;d29;s30;d31;d28s32;s31;d34;d34;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31N3O7 |
All Atoms: | 68 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -45.867 |
Area: | 735.918 |
Solvation: | -64.265 |
Coulombic: | -27.6753 |
Bond Count [?]
All: | 40 |
Single: | 29 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 509.551 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 10 |
XLogP: | 3.06 |
LogP (Chemaxon): | 0.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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