Chemical ID: 5711131

C[NH+](C)CCCN1C(C(=C(c2ccncc2)[O-])C(=O)C1=O)c3ccccc3F
Chemical ID:
5711131
Name [?]:
[1-(3-dimethylammoniopropyl)-2-(2-fluorophenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-pyridyl)methanolate
SMILES [?]:
C[NH+](C)CCCN1C(C(=C(c2ccncc2)[O-])C(=O)C1=O)c3ccccc3F
InChi [?]:
InChI=1/C21H22FN3O3/c1-24(2)12-5-13-25-18(15-6-3-4-7-16(15)22)17(20(27)21(25)28)19(26)14-8-10-23-11-9-14/h3-4,6-11,18,26H,5,12-13H2,1-2H3
InChi Info:
AuxInfo=1/1/N:1,3,24,25,5,23,26,12,16,13,15,4,6,11,22,27,9,8,10,18,20,28,14,2,7,17,19,21/E:(1,2)(8,9)(10,11)/rA:28cCN+CCCCNCCCCCCNCCO-COCOCCCCCCF/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;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22FN3O3
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:-42.7815
Area:545.184
Solvation:-56.4111
Coulombic:-12.169
Bond Count [?]
All:30
Single:21
Double:9
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:383.416
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.68
LogP (Chemaxon):-2.68

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Descriptor Annotations

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