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Chemical ID: 4505150
Chemical ID:
4505150
Name [?]:
None
SMILES [?]:
c1ccc(c(c1)NC(=O)CSc2[nH]c3c(c4c(s3)CCCC4)c(=O)n2)F
InChi [?]:
InChI=1/C18H16FN3O2S2/c19-11-6-2-3-7-12(11)20-14(23)9-25-18-21-16(24)15-10-5-1-4-8-13(10)26-17(15)22-18/h2-3,6-7H,1,4-5,8-9H2,(H,20,23)(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:21,2,1,20,22,3,6,19,10,16,4,5,17,8,15,23,14,12,26,7,25,13,9,24,11,18/rA:26nCCCCCCNCOCSCNCCCCSCCCCCONF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;s12;s13;d14;s15;d16;s14s17;s17;s19;s20;s16s21;s15;d23;d12s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16FN3O2S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1018 |
Area: | 573.411 |
Solvation: | -3.23347 |
Coulombic: | -53.2567 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 389.469 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.44 |
LogP (Chemaxon): | 3.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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