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Chemical ID: 4806382
Chemical ID:
4806382
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3c(s2)cc(s3)C(=O)NC4C5CC6CC(C5)CC4C6
InChi [?]:
InChI=1/C21H21NOS2/c23-21(22-19-13-6-11-5-12(8-13)9-14(19)7-11)18-10-17-20(25-18)15-3-1-2-4-16(15)24-17/h1-4,10-14,19H,5-9H2,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,20,18,25,22,23,10,19,21,17,24,5,4,8,11,16,7,13,15,14,9,12/E:(6,7,8,9)(11,12)(13,14)/rA:25nCCCCCCCCSCCSCONCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;d10;s7s11;s11;d13;s13;s15;s16;s17;s18;s19;s20;s17s21;s21;s16s23;s19s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21NOS2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2283 |
Area: | 541.896 |
Solvation: | -1.31913 |
Coulombic: | -25.7668 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 367.53 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.83 |
LogP (Chemaxon): | 5.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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