Chemical ID: 6150533

COc1cc(ccc1O)C2c3c(=O)[nH]c(nc3NC4=C2C(=O)CCC4)SCc5ccccc5F
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

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Experimental Annotations

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Descriptor Annotations

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