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Chemical ID: 6875162
Chemical ID:
6875162
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)c2nnc3n2cnc4c3c(cs4)c5ccc(c(c5)C)C
InChi [?]:
InChI=1/C22H18N4S/c1-13-4-7-16(8-5-13)20-24-25-21-19-18(11-27-22(19)23-12-26(20)21)17-9-6-14(2)15(3)10-17/h4-12H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,26,3,7,22,4,6,21,25,18,13,2,23,24,5,20,17,16,8,11,15,14,9,10,12,19/E:(4,5)(7,8)/rA:27nCCCCCCCCNNCNCNCCCCSCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s12;d13;s14;s11d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18N4S |
All Atoms: | 45 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2662 |
Area: | 566.153 |
Solvation: | -1.88757 |
Coulombic: | -19.3083 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 370.471 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 7.05 |
LogP (Chemaxon): | 5.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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