Chemical ID: 7461694

CC1(CC(=C2C(c3c(c(sc3N=C2C1)C(=O)c4ccccc4)N)c5ccc(cc5)F)O)C
Chemical ID:
7461694
Name [?]:
None
SMILES [?]:
CC1(CC(=C2C(c3c(c(sc3N=C2C1)C(=O)c4ccccc4)N)c5ccc(cc5)F)O)C
InChi [?]:
InChI=1/C26H23FN2O2S/c1-26(2)12-17-20(18(30)13-26)19(14-8-10-16(27)11-9-14)21-22(28)24(32-25(21)29-17)23(31)15-6-4-3-5-7-15/h3-11,19,30H,12-13,28H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,32,20,19,21,18,22,25,29,26,28,14,3,24,17,27,13,4,6,5,7,8,15,9,11,2,30,23,12,31,16,10/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:32cCCCCCCCCCSCNCCCOCCCCCCNCCCCCCFOC/rB:s1;s2;s3;d4;s5;s6;s7;d8;s9;d7s10;s11;s5d12;s2s13;s9;d15;s15;s17;d18;s19;d20;d17s21;s8;s6;s24;d25;s26;d27;d24s28;s27;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H23FN2O2S
All Atoms:55
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:11.2358
Area:603.771
Solvation:-3.85842
Coulombic:-52.8927
Bond Count [?]
All:36
Single:25
Double:11
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:446.538
H-Bond Donors:3
H-Bond Acceptors:4
XLogP:4.82
LogP (Chemaxon):5.34

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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