Chemical ID: 5534139

c1ccc(c(c1)c2ccc(o2)C=c3c(=O)n4c5ccccc5nc4s3)C(=O)O
Chemical ID:
5534139
Name [?]:
None
SMILES [?]:
c1ccc(c(c1)c2ccc(o2)C=c3c(=O)n4c5ccccc5nc4s3)C(=O)O
InChi [?]:
InChI=1/C21H12N2O4S/c24-19-18(28-21-22-15-7-3-4-8-16(15)23(19)21)11-12-9-10-17(27-12)13-5-1-2-6-14(13)20(25)26/h1-11H,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,2,20,19,6,3,21,18,9,8,12,10,5,4,22,17,7,13,14,26,24,23,16,15,27,28,11,25/E:(25,26)/rA:28nCCCCCCCCCCOCCCONCCCCCCNCSCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s7s10;s10;w12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s22;s16d23;s13s24;s4;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H12N2O4S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:9.46695
Area:546.742
Solvation:-4.20159
Coulombic:-56.2746
Bond Count [?]
All:32
Single:20
Double:12
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:388.397
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.05
LogP (Chemaxon):3.97

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