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Chemical ID: 7081324
Chemical ID:
7081324
Name [?]:
None
SMILES [?]:
CCCOc1ccc(cc1OCC)C2c3c(=O)c4cc(ccc4oc3C(=O)N2c5nnc(s5)CC)C
InChi [?]:
InChI=1/C27H27N3O5S/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/h8-11,13-14,23H,5-7,12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,35,13,36,2,34,12,21,7,22,6,3,19,9,20,8,18,23,5,10,32,15,14,16,25,26,29,31,30,28,17,27,11,4,24,33/rA:36cCCCOCCCCCCOCCCCCOCCCCCCOCCONCNNCSCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s12;s8;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;d15s24;s25;d26;s14s26;s28;d29;s30;d31;s29s32;s32;s34;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27N3O5S |
All Atoms: | 63 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0419 |
Area: | 745.096 |
Solvation: | -6.58548 |
Coulombic: | -53.3132 |
Bond Count [?]
All: | 40 |
Single: | 29 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 505.586 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.95 |
LogP (Chemaxon): | 4.29 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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