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Chemical ID: 5928452
Chemical ID:
5928452
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)Cn2c3ccc(cc3c4c2nc(nn4)SCCCCC(=O)NC(C)c5ccccc5)C
InChi [?]:
InChI=1/C31H33N5OS/c1-21-12-15-24(16-13-21)20-36-27-17-14-22(2)19-26(27)29-30(36)33-31(35-34-29)38-18-8-7-11-28(37)32-23(3)25-9-5-4-6-10-25/h4-6,9-10,12-17,19,23H,7-8,11,18,20H2,1-3H3,(H,32,37)
InChi Info:
AuxInfo=1/1/N:1,38,31,35,34,36,25,24,33,37,26,3,7,12,4,6,11,23,14,8,2,13,30,5,32,15,10,27,16,17,19,29,18,21,20,9,28,22/E:(5,6)(9,10)(12,13)(15,16)/rA:38cCCCCCCCCNCCCCCCCCNCNNSCCCCCONCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s15;s9s16;d17;s18;d19;d16s20;s19;s22;s23;s24;s25;s26;d27;s27;s29;s30;s30;s32;d33;s34;d35;d32s36;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H33N5OS |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 17.4928 |
Area: | 828.152 |
Solvation: | -3.21103 |
Coulombic: | -43.3154 |
Bond Count [?]
All: | 42 |
Single: | 29 |
Double: | 13 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 523.693 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 7.65 |
LogP (Chemaxon): | 7.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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