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Chemical ID: 5927111
Chemical ID:
5927111
Name [?]:
None
SMILES [?]:
CC(c1ccccc1)NC(=O)CCCCSc2nc3c(c4ccccc4n3Cc5ccc(cc5)F)nn2
InChi [?]:
InChI=1/C29H28FN5OS/c1-20(22-9-3-2-4-10-22)31-26(36)13-7-8-18-37-29-32-28-27(33-34-29)24-11-5-6-12-25(24)35(28)19-21-14-16-23(30)17-15-21/h2-6,9-12,14-17,20H,7-8,13,18-19H2,1H3,(H,31,36)
InChi Info:
AuxInfo=1/1/N:1,6,5,7,23,24,13,14,4,8,22,25,12,30,34,31,33,15,28,2,29,3,32,21,26,10,20,19,17,35,9,18,36,37,27,11,16/E:(3,4)(9,10)(14,15)(16,17)/rA:37cCCCCCCCCNCOCCCCSCNCCCCCCCCNCCCCCCCFNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;d10;s10;s12;s13;s14;s15;s16;s17;d18;s19;s20;s21;d22;s23;d24;d21s25;s19s26;s27;s28;s29;d30;s31;d32;d29s33;s32;d20;d17s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H28FN5OS |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.691 |
Area: | 787.59 |
Solvation: | -3.99876 |
Coulombic: | -46.8557 |
Bond Count [?]
All: | 41 |
Single: | 28 |
Double: | 13 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 513.63 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.93 |
LogP (Chemaxon): | 6.54 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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