Chemical ID: 4903384

CC(CO)Nc1c2c(c3c4c(c(nc3s2)N5CCCCC5)CCCC4)ncn1
Chemical ID:
4903384
Name [?]:
None
SMILES [?]:
CC(CO)Nc1c2c(c3c4c(c(nc3s2)N5CCCCC5)CCCC4)ncn1
InChi [?]:
InChI=1/C21H27N5OS/c1-13(11-27)24-19-18-17(22-12-23-19)16-14-7-3-4-8-15(14)20(25-21(16)28-18)26-9-5-2-6-10-26/h12-13,27H,2-11H2,1H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,19,24,23,18,20,25,22,17,21,3,27,2,10,11,9,8,7,6,12,14,26,28,5,13,16,4,15/E:(5,6)(9,10)/rA:28cCCCONCCCCCCCNCSNCCCCCCCCCNCN/rB:s1;s2;s3;s2;s5;s6;d7;s8;s9;d10;s11;d12;d9s13;s7s14;s12;s16;s17;s18;s19;s16s20;s11;s22;s23;s10s24;s8;d26;d6s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H27N5OS
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:11.9591
Area:590.286
Solvation:-2.79804
Coulombic:-52.1265
Bond Count [?]
All:32
Single:26
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:397.538
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:3.94
LogP (Chemaxon):5.0

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue