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Chemical ID: 6873279
Chemical ID:
6873279
Name [?]:
None
SMILES [?]:
CC1CCc2c(sc3c2c4nnc(n4cn3)c5ccccc5)C1
InChi [?]:
InChI=1/C18H16N4S/c1-11-7-8-13-14(9-11)23-18-15(13)17-21-20-16(22(17)10-19-18)12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,19,21,18,22,3,4,23,15,2,17,5,6,9,13,10,8,16,12,11,14,7/E:(3,4)(5,6)/rA:23cCCCCCCSCCCNNCNCNCCCCCCC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s11;d12;s10s13;s14;s8d15;s13;s17;d18;s19;d20;d17s21;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N4S |
All Atoms: | 39 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9699 |
Area: | 495.927 |
Solvation: | -1.42826 |
Coulombic: | -19.1061 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 320.413 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.76 |
LogP (Chemaxon): | 3.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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