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Chemical ID: 5927149
Chemical ID:
5927149
Name [?]:
None
SMILES [?]:
CCCCCCNC(=O)CCCSc1nc2c(c3ccccc3n2Cc4cccc(c4)C)nn1
InChi [?]:
InChI=1/C27H33N5OS/c1-3-4-5-8-16-28-24(33)15-10-17-34-27-29-26-25(30-31-27)22-13-6-7-14-23(22)32(26)19-21-12-9-11-20(2)18-21/h6-7,9,11-14,18H,3-5,8,10,15-17,19H2,1-2H3,(H,28,33)
InChi Info:
AuxInfo=1/1/N:1,32,2,3,4,20,21,5,28,11,29,27,19,22,10,6,12,31,25,30,26,18,23,8,17,16,14,7,15,33,34,24,9,13/rA:34nCCCCCCNCOCCCSCNCCCCCCCCNCCCCCCCCNN/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;s11;s12;s13;s14;d15;s16;s17;s18;d19;s20;d21;d18s22;s16s23;s24;s25;s26;d27;s28;d29;d26s30;s30;d17;d14s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H33N5OS |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 16.6099 |
Area: | 783.099 |
Solvation: | -2.96756 |
Coulombic: | -42.4883 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 475.65 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 7.1 |
LogP (Chemaxon): | 6.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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