Chemical ID: 7081325

CCc1nnc(s1)N2C(c3c(=O)c4cc(ccc4oc3C2=O)C)c5ccc(c(c5)OCC)OCC=C
Chemical ID:
7081325
Name [?]:
None
SMILES [?]:
CCc1nnc(s1)N2C(c3c(=O)c4cc(ccc4oc3C2=O)C)c5ccc(c(c5)OCC)OCC=C
InChi [?]:
InChI=1/C27H25N3O5S/c1-5-12-34-19-11-9-16(14-20(19)33-7-3)23-22-24(31)17-13-15(4)8-10-18(17)35-25(22)26(32)30(23)27-29-28-21(6-2)36-27/h5,8-11,13-14,23H,1,6-7,12H2,2-4H3
InChi Info:
AuxInfo=1/0/N:36,1,32,23,35,2,31,16,25,17,26,34,14,29,15,24,13,18,27,28,3,10,9,11,20,21,6,4,5,8,12,22,30,33,19,7/rA:36cCCCNNCSNCCCOCCCCCCOCCOCCCCCCCOCCOCCC/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d10s19;s8s20;d21;s15;s9;s24;d25;s26;d27;d24s28;s28;s30;s31;s27;s33;s34;d35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H25N3O5S
All Atoms:61
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:11.8756
Area:743.797
Solvation:-6.71927
Coulombic:-54.5277
Bond Count [?]
All:40
Single:28
Double:12
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:503.571
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.79
LogP (Chemaxon):4.22

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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