Chemical ID: 7041969

CCOc1cc(ccc1OCC=C)C2c3c(=O)c4ccccc4oc3C(=O)N2c5nnc(s5)C(C)C
Chemical ID:
7041969
Name [?]:
None
SMILES [?]:
CCOc1cc(ccc1OCC=C)C2c3c(=O)c4ccccc4oc3C(=O)N2c5nnc(s5)C(C)C
InChi [?]:
InChI=1/C27H25N3O5S/c1-5-13-34-19-12-11-16(14-20(19)33-6-2)22-21-23(31)17-9-7-8-10-18(17)35-24(21)26(32)30(22)27-29-28-25(36-27)15(3)4/h5,7-12,14-15,22H,1,6,13H2,2-4H3
InChi Info:
AuxInfo=1/0/N:13,1,35,36,12,2,20,21,19,22,7,8,11,5,34,6,18,23,9,4,15,14,16,25,32,26,29,31,30,28,17,27,3,10,24,33/E:(3,4)/rA:36cCCOCCCCCCOCCCCCCOCCCCCCOCCONCNNCSCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s6;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;d15s24;s25;d26;s14s26;s28;d29;s30;d31;s29s32;s32;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H25N3O5S
All Atoms:61
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:11.8228
Area:740.868
Solvation:-6.69886
Coulombic:-55.223
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:4.64
LogP (Chemaxon):4.31

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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