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Chemical ID: 5715307
Chemical ID:
5715307
Name [?]:
[1-(3-dimethylammoniopropyl)-4,5-dioxo-2-phenyl-pyrrolidin-3-ylidene]-(4-pyridyl)methanolate
SMILES [?]:
C[NH+](C)CCCN1C(C(=C(c2ccncc2)[O-])C(=O)C1=O)c3ccccc3
InChi [?]:
InChI=1/C21H23N3O3/c1-23(2)13-6-14-24-18(15-7-4-3-5-8-15)17(20(26)21(24)27)19(25)16-9-11-22-12-10-16/h3-5,7-12,18,25H,6,13-14H2,1-2H3
InChi Info:
AuxInfo=1/1/N:1,3,25,24,26,5,23,27,12,16,13,15,4,6,22,11,9,8,10,18,20,14,2,7,17,19,21/E:(1,2)(4,5)(7,8)(9,10)(11,12)/rA:27cCN+CCCCNCCCCCCNCCO-COCOCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;w9;s10;s11;d12;s13;d14;d11s15;s10;s9;d18;s7s18;d20;s8;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -43.8678 |
Area: | 543.682 |
Solvation: | -57.4599 |
Coulombic: | -7.03341 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 365.426 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.51 |
LogP (Chemaxon): | -2.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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