Chemical ID: 4490301

CCc1nc2c(c3c(s2)COC(C3)(C)C)c4n1c(nn4)Cc5ccccc5
Chemical ID:
4490301
Name [?]:
None
SMILES [?]:
CCc1nc2c(c3c(s2)COC(C3)(C)C)c4n1c(nn4)Cc5ccccc5
InChi [?]:
InChI=1/C21H22N4OS/c1-4-16-22-20-18(14-11-21(2,3)26-12-15(14)27-20)19-24-23-17(25(16)19)10-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,14,15,2,25,24,26,23,27,21,13,10,22,7,8,3,18,6,16,5,12,4,19,20,17,11,9/E:(2,3)(6,7)(8,9)/rA:27nCCCNCCCCSCOCCCCCNCNNCCCCCCC/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;s8;s10;s11;s7s12;s12;s12;s6;s3s16;s17;d18;d16s19;s18;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22N4OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.0467
Area:564.192
Solvation:-3.05814
Coulombic:-25.3944
Bond Count [?]
All:31
Single:23
Double:8
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:378.492
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:4.15
LogP (Chemaxon):3.2

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Descriptor Annotations

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