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Chemical ID: 5927107
Chemical ID:
5927107
Name [?]:
None
SMILES [?]:
CCC(C)NC(=O)CCCCSc1nc2c(c3ccccc3n2Cc4ccc(cc4)F)nn1
InChi [?]:
InChI=1/C25H28FN5OS/c1-3-17(2)27-22(32)10-6-7-15-33-25-28-24-23(29-30-25)20-8-4-5-9-21(20)31(24)16-18-11-13-19(26)14-12-18/h4-5,8-9,11-14,17H,3,6-7,10,15-16H2,1-2H3,(H,27,32)
InChi Info:
AuxInfo=1/1/N:1,4,2,19,20,9,10,18,21,8,26,30,27,29,11,24,3,25,28,17,22,6,16,15,13,31,5,14,32,33,23,7,12/E:(11,12)(13,14)/rA:33cCCCCNCOCCCCSCNCCCCCCCCNCCCCCCCFNN/rB:s1;s2;s3;s3;s5;d6;s6;s8;s9;s10;s11;s12;s13;d14;s15;s16;s17;d18;s19;d20;d17s21;s15s22;s23;s24;s25;d26;s27;d28;d25s29;s28;d16;d13s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28FN5OS |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.5227 |
Area: | 728.998 |
Solvation: | -3.70227 |
Coulombic: | -45.3918 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 465.587 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.94 |
LogP (Chemaxon): | 5.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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