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Chemical ID: 5927221
Chemical ID:
5927221
Name [?]:
None
SMILES [?]:
Cc1ccc2c(c1)c3c(n2Cc4cccc(c4)Cl)nc(nn3)SC(C)C(=O)N5CC(OC(C5)C)C
InChi [?]:
InChI=1/C26H28ClN5O2S/c1-15-8-9-22-21(10-15)23-24(32(22)14-19-6-5-7-20(27)11-19)28-26(30-29-23)35-18(4)25(33)31-12-16(2)34-17(3)13-31/h5-11,16-18H,12-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,34,35,25,14,13,15,3,4,7,17,33,29,11,2,32,30,24,12,16,6,5,8,9,26,20,18,19,22,21,28,10,27,31,23/E:(2,3)(12,13)(16,17)/rA:35cCCCCCCCCCNCCCCCCCClNCNNSCCCONCCOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5s9;s10;s11;s12;d13;s14;d15;d12s16;s16;d9;s19;d20;d8s21;s20;s23;s24;s24;d26;s26;s28;s29;s30;s31;s28s32;s32;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H28ClN5O2S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 14.6686 |
Area: | 744.515 |
Solvation: | -3.94432 |
Coulombic: | -45.3509 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 510.052 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.48 |
LogP (Chemaxon): | 5.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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