Chemical ID: 6843058

COc1cccc(c1)C2C(=C(C(=O)N2CCC[NH+]3CCOCC3)O)C(=O)c4ccc(cc4)F
Chemical ID:
6843058
Name [?]:
4-(4-fluorobenzoyl)-3-hydroxy-5-(3-methoxyphenyl)-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-5H-pyrrol-2-one
SMILES [?]:
COc1cccc(c1)C2C(=C(C(=O)N2CCC[NH+]3CCOCC3)O)C(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C25H27FN2O5/c1-32-20-5-2-4-18(16-20)22-21(23(29)17-6-8-19(26)9-7-17)24(30)25(31)28(22)11-3-10-27-12-14-33-15-13-27/h2,4-9,16,22,30H,3,10-15H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,5,16,6,4,28,32,29,31,17,15,19,23,20,22,8,27,7,30,3,10,9,25,11,12,33,18,14,26,24,13,2,21/E:(6,7)(8,9)(12,13)(14,15)/rA:33cCOCCCCCCCCCCONCCCN+CCOCCOCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d12;s9s12;s14;s15;s16;s17;s18;s19;s20;s21;s18s22;s11;s10;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H28FN2O5+
All Atoms:61
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:-23.4007
Area:659.407
Solvation:-39.8859
Coulombic:-27.8321
Bond Count [?]
All:36
Single:27
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:455.499
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:3.09
LogP (Chemaxon):-0.17

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Descriptor Annotations

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