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Chemical ID: 5334902
Chemical ID:
5334902
Name [?]:
None
SMILES [?]:
CC12CCC3C1(CC23C(=O)Nc4nc5ccccc5s4)C
InChi [?]:
InChI=1/C17H18N2OS/c1-15-9-17(12(15)7-8-16(15,17)2)13(20)19-14-18-10-5-3-4-6-11(10)21-14/h3-6,12H,7-9H2,1-2H3,(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:21,1,16,17,15,18,4,3,7,14,19,5,9,12,6,2,8,13,11,10,20/rA:21cCCCCCCCCCONCNCCCCCCSC/rB:s1;s2;s3;s4;s2s5;s6;s2s5s7;s8;d9;s9;s11;d12;s13;s14;d15;s16;d17;d14s18;s12s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18N2OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 9.75769 |
Area: | 484.242 |
Solvation: | -2.34836 |
Coulombic: | -27.8391 |
Bond Count [?]
All: | 25 |
Single: | 20 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 298.404 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.65 |
LogP (Chemaxon): | 4.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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