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Chemical ID: 5928472
Chemical ID:
5928472
Name [?]:
None
SMILES [?]:
CCC(C(=O)NC(C)C)Sc1nc2c(c3cc(ccc3n2Cc4ccccc4F)C)nn1
InChi [?]:
InChI=1/C24H26FN5OS/c1-5-20(23(31)26-14(2)3)32-24-27-22-21(28-29-24)17-12-15(4)10-11-19(17)30(22)13-16-8-6-7-9-18(16)25/h6-12,14,20H,5,13H2,1-4H3,(H,26,31)
InChi Info:
AuxInfo=1/1/N:1,8,9,30,2,25,26,24,27,18,19,16,22,7,17,23,15,28,20,3,14,13,4,11,29,6,12,31,32,21,5,10/E:(2,3)/rA:32cCCCCONCCCSCNCCCCCCCCNCCCCCCCFCNN/rB:s1;s2;s3;d4;s4;s6;s7;s7;s3;s10;s11;d12;s13;s14;s15;d16;s17;d18;d15s19;s13s20;s21;s22;s23;d24;s25;d26;d23s27;s28;s17;d14;d11s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26FN5OS |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.6329 |
Area: | 658.372 |
Solvation: | -3.82641 |
Coulombic: | -45.0179 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 451.561 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.59 |
LogP (Chemaxon): | 5.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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