Chemical ID: 5927111

CC(c1ccccc1)NC(=O)CCCCSc2nc3c(c4ccccc4n3Cc5ccc(cc5)F)nn2
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

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Descriptor Annotations

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