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Chemical ID: 6150533
Chemical ID:
6150533
Name [?]:
None
SMILES [?]:
COc1cc(ccc1O)C2c3c(=O)[nH]c(nc3NC4=C2C(=O)CCC4)SCc5ccccc5F
InChi [?]:
InChI=1/C25H22FN3O4S/c1-33-19-11-13(9-10-17(19)30)20-21-16(7-4-8-18(21)31)27-23-22(20)24(32)29-25(28-23)34-12-14-5-2-3-6-15(14)26/h2-3,5-6,9-11,20,30H,4,7-8,12H2,1H3,(H2,27,28,29,32)
InChi Info:
AuxInfo=1/1/N:1,30,31,24,29,32,25,23,6,7,4,27,5,28,33,19,8,21,3,10,20,11,17,12,15,34,18,16,14,9,22,13,2,26/rA:34cCOCCCCCCOCCCONCNCNCCCOCCCSCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;s10;s11;d12;s12;s14;d15;d11s16;s17;s18;s10d19;s20;d21;s21;s23;s19s24;s15;s26;s27;s28;d29;s30;d31;d28s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22FN3O4S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.72943 |
Area: | 657.436 |
Solvation: | -6.70648 |
Coulombic: | -72.544 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 479.524 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.73 |
LogP (Chemaxon): | 4.1 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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