Chemical ID: 5696151

Cc1ccc(cc1)C(=C2C(N(C(=O)C2=O)Cc3ccc[nH+]c3)c4cccc(c4)Br)[O-]
Chemical ID:
5696151
Name [?]:
[2-(3-bromophenyl)-4,5-dioxo-1-(1H-pyridin-5-ylmethyl)pyrrolidin-3-ylidene]-(p-tolyl)methanolate
SMILES [?]:
Cc1ccc(cc1)C(=C2C(N(C(=O)C2=O)Cc3ccc[nH+]c3)c4cccc(c4)Br)[O-]
InChi [?]:
InChI=1/C24H19BrN2O3/c1-15-7-9-17(10-8-15)22(28)20-21(18-5-2-6-19(25)12-18)27(24(30)23(20)29)14-16-4-3-11-26-13-16/h2-13,21,28H,14H2,1H3
InChi Info:
AuxInfo=1/1/N:1,25,19,18,24,26,3,7,4,6,20,28,22,16,2,17,5,23,27,9,10,8,14,12,29,21,11,30,15,13/E:(7,8)(9,10)/rA:30cCCCCCCCCCCNCOCOCCCCCN+CCCCCCCBrO-/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;d18;s19;d20;d17s21;s10;s23;d24;s25;d26;d23s27;s27;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H19BrN2O3
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:-43.112
Area:553.837
Solvation:-56.9579
Coulombic:-26.1414
Bond Count [?]
All:33
Single:21
Double:12
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:463.323
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.25
LogP (Chemaxon):3.04

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Descriptor Annotations

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