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Chemical ID: 7217807
Chemical ID:
7217807
Name [?]:
None
SMILES [?]:
Cc1c2c3nc(nn3cnc2sc1C(=O)OC)c4ccc(o4)COc5ccc(cc5)OC
InChi [?]:
InChI=1/C22H18N4O5S/c1-12-17-20-24-19(25-26(20)11-23-21(17)32-18(12)22(27)29-3)16-9-8-15(31-16)10-30-14-6-4-13(28-2)5-7-14/h4-9,11H,10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,32,17,27,29,26,30,20,19,23,9,2,28,25,21,18,3,13,6,4,11,14,10,5,7,8,15,31,16,24,22,12/E:(4,5)(6,7)/rA:32nCCCCNCNNCNCSCCOOCCCCCOCOCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;d9;d3s10;s11;d2s12;s13;d14;s14;s16;s6;d18;s19;d20;s18s21;s21;s23;s24;s25;d26;s27;d28;d25s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18N4O5S |
All Atoms: | 50 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9232 |
Area: | 678.308 |
Solvation: | -6.03446 |
Coulombic: | -59.7297 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 450.468 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.49 |
LogP (Chemaxon): | 3.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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