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Chemical ID: 3956550
Chemical ID:
3956550
Name [?]:
None
SMILES [?]:
CCn1c(=O)c2ccccc2n3c1nnc3SCC(=O)c4ccccc4F
InChi [?]:
InChI=1/C19H15FN4O2S/c1-2-23-17(26)13-8-4-6-10-15(13)24-18(23)21-22-19(24)27-11-16(25)12-7-3-5-9-14(12)20/h3-10H,2,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,23,8,24,9,22,7,25,10,18,21,6,26,11,19,4,13,16,27,14,15,3,12,20,5,17/rA:27nCCNCOCCCCCCNCNNCSCCOCCCCCCF/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s11;s3s12;d13;s14;s12d15;s16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15FN4O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.53406 |
Area: | 561.349 |
Solvation: | -4.49967 |
Coulombic: | -41.9116 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 382.413 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.9 |
LogP (Chemaxon): | 2.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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