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Chemical ID: 6892066
Chemical ID:
6892066
Name [?]:
None
SMILES [?]:
CC1CCc2c(sc3c2c(=O)[nH]c(n3)SCc4ccccc4)C1
InChi [?]:
InChI=1/C18H18N2OS2/c1-11-7-8-13-14(9-11)23-17-15(13)16(21)19-18(20-17)22-10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,20,19,21,18,22,3,4,23,16,2,17,5,6,9,10,8,13,12,14,11,15,7/E:(3,4)(5,6)/rA:23cCCCCCCSCCCONCNSCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s10;s12;s8d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N2OS2 |
All Atoms: | 41 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8604 |
Area: | 534.779 |
Solvation: | -1.50904 |
Coulombic: | -30.4059 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 342.48 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.12 |
LogP (Chemaxon): | 5.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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