Chemical ID: 4184883

CCn1c2ccccc2c3c1nc(nn3)SCC(=O)NC(C)c4ccccc4
Chemical ID:
4184883
Name [?]:
None
SMILES [?]:
CCn1c2ccccc2c3c1nc(nn3)SCC(=O)NC(C)c4ccccc4
InChi [?]:
InChI=1/C21H21N5OS/c1-3-26-17-12-8-7-11-16(17)19-20(26)23-21(25-24-19)28-13-18(27)22-14(2)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,22,27)
InChi Info:
AuxInfo=1/1/N:1,22,2,26,25,27,7,6,24,28,8,5,17,21,23,9,4,18,10,11,13,20,12,15,14,3,19,16/E:(5,6)(9,10)/rA:28cCCNCCCCCCCCNCNNSCCONCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;d11;s12;d13;d10s14;s13;s16;s17;d18;s18;s20;s21;s21;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21N5OS
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:12.9475
Area:629.425
Solvation:-2.78809
Coulombic:-41.3834
Bond Count [?]
All:31
Single:21
Double:10
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:391.491
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:4.41
LogP (Chemaxon):3.92

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