Chemical ID: 7210526

COc1ccc(cc1)C(=O)Oc2ccc(cc2)C=c3c(=O)n4c5ccccc5[nH+]c4s3
Chemical ID:
7210526
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)C(=O)Oc2ccc(cc2)C=c3c(=O)n4c5ccccc5[nH+]c4s3
InChi [?]:
InChI=1/C24H16N2O4S/c1-29-17-12-8-16(9-13-17)23(28)30-18-10-6-15(7-11-18)14-21-22(27)26-20-5-3-2-4-19(20)25-24(26)31-21/h2-14H,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,26,25,27,24,14,16,5,7,13,17,4,8,18,15,6,3,12,28,23,19,20,9,30,29,22,21,10,2,11,31/E:(6,7)(8,9)(10,11)(12,13)/rA:31nCOCCCCCCCOOCCCCCCCCCONCCCCCCN+CS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;w18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;s22d29;s19s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H17N2O4S+
All Atoms:48
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:-19.8034
Area:637.919
Solvation:-35.7514
Coulombic:-37.8514
Bond Count [?]
All:35
Single:22
Double:13
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:429.469
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.35
LogP (Chemaxon):5.03

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Descriptor Annotations

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