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Chemical ID: 5695717
Chemical ID:
5695717
Name [?]:
[2-(3,4-diethoxyphenyl)-4,5-dioxo-1-(1H-pyridin-5-ylmethyl)pyrrolidin-3-ylidene]-phenyl-methanolate
SMILES [?]:
CCOc1ccc(cc1OCC)C2C(=C(c3ccccc3)[O-])C(=O)C(=O)N2Cc4ccc[nH+]c4
InChi [?]:
InChI=1/C27H26N2O5/c1-3-33-21-13-12-20(15-22(21)34-4-2)24-23(25(30)19-10-6-5-7-11-19)26(31)27(32)29(24)17-18-9-8-14-28-16-18/h5-16,24,30H,3-4,17H2,1-2H3
InChi Info:
AuxInfo=1/1/N:1,12,2,11,19,18,20,31,30,17,21,6,5,32,8,34,28,29,16,7,4,9,14,13,15,23,25,33,27,22,24,26,3,10/E:(6,7)(10,11)/rA:34cCCOCCCCCCOCCCCCCCCCCCO-COCONCCCCCN+C/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;w14;s15;s16;d17;s18;d19;d16s20;s15;s14;d23;s23;d25;s13s25;s27;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26N2O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -44.9271 |
Area: | 671.461 |
Solvation: | -61.7136 |
Coulombic: | -38.0371 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 458.506 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.42 |
LogP (Chemaxon): | 1.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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