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Chemical ID: 5927132
Chemical ID:
5927132
Name [?]:
None
SMILES [?]:
COCCNC(=O)CCCSc1nc2c(c3ccccc3n2Cc4ccc(cc4)F)nn1
InChi [?]:
InChI=1/C23H24FN5O2S/c1-31-13-12-25-20(30)7-4-14-32-23-26-22-21(27-28-23)18-5-2-3-6-19(18)29(22)15-16-8-10-17(24)11-9-16/h2-3,5-6,8-11H,4,7,12-15H2,1H3,(H,25,30)
InChi Info:
AuxInfo=1/1/N:1,18,19,9,17,20,8,25,29,26,28,4,3,10,23,24,27,16,21,6,15,14,12,30,5,13,31,32,22,7,2,11/E:(8,9)(10,11)/rA:32nCOCCNCOCCCSCNCCCCCCCCNCCCCCCCFNN/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;s12;d13;s14;s15;s16;d17;s18;d19;d16s20;s14s21;s22;s23;s24;d25;s26;d27;d24s28;s27;d15;d12s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24FN5O2S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2951 |
Area: | 709.342 |
Solvation: | -5.43841 |
Coulombic: | -51.76 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 453.534 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.15 |
LogP (Chemaxon): | 3.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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