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Chemical ID: 6843364
Chemical ID:
6843364
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)CN2c3ccccc3C(=NNC(=O)Cn4cnc5c(c4=O)c6c(s5)CC(CC6)C)C2=O
InChi [?]:
InChI=1/C29H27N5O3S/c1-17-7-10-19(11-8-17)14-34-22-6-4-3-5-20(22)26(29(34)37)32-31-24(35)15-33-16-30-27-25(28(33)36)21-12-9-18(2)13-23(21)38-27/h3-8,10-11,16,18H,9,12-15H2,1-2H3,(H,31,35)
InChi Info:
AuxInfo=1/1/N:1,36,13,12,14,11,3,7,34,4,6,35,32,8,21,23,2,33,5,15,29,10,30,19,26,16,25,27,37,24,18,17,22,9,20,28,38,31/E:(7,8)(10,11)/rA:38cCCCCCCCCNCCCCCCCNNCOCNCNCCCOCCSCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s15;w16;s17;s18;d19;s19;s21;s22;d23;s24;d25;s22s26;d27;s26;d29;s25s30;s30;s32;s33;s29s34;s33;s9s16;d37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H27N5O3S |
All Atoms: | 65 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.3491 |
Area: | 764.031 |
Solvation: | -4.75167 |
Coulombic: | -60.6894 |
Bond Count [?]
All: | 43 |
Single: | 30 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 525.623 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.96 |
LogP (Chemaxon): | 4.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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