Chemical ID: 4091560

c1cc(ccc1c2ccc(o2)c3[nH]c(=O)c4c5c(sc4n3)CCCC5)C(=O)O
Chemical ID:
4091560
Name [?]:
None
SMILES [?]:
c1cc(ccc1c2ccc(o2)c3[nH]c(=O)c4c5c(sc4n3)CCCC5)C(=O)O
InChi [?]:
InChI=1/C21H16N2O4S/c24-19-17-13-3-1-2-4-16(13)28-20(17)23-18(22-19)15-10-9-14(27-15)11-5-7-12(8-6-11)21(25)26/h5-10H,1-4H2,(H,25,26)(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:24,23,25,22,1,5,2,4,8,9,6,3,17,7,10,18,16,12,14,20,26,13,21,15,27,28,11,19/E:(5,6)(7,8)(25,26)/rA:28nCCCCCCCCCCOCNCOCCCSCNCCCCCOO/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s10;s12;s13;d14;s14;s16;d17;s18;d16s19;d12s20;s18;s22;s23;s17s24;s3;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H16N2O4S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.92
Area:596.448
Solvation:-2.99119
Coulombic:-64.2962
Bond Count [?]
All:32
Single:22
Double:10
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:392.429
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.64
LogP (Chemaxon):3.75

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Descriptor Annotations

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