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Chemical ID: 4898159
Chemical ID:
4898159
Name [?]:
None
SMILES [?]:
CC(CN(CC(C)O)c1c2c(c3c4c(c(nc3s2)N5CCOCC5)CCC4)ncn1)O
InChi [?]:
InChI=1/C22H29N5O3S/c1-13(28)10-27(11-14(2)29)21-19-18(23-12-24-21)17-15-4-3-5-16(15)20(25-22(17)31-19)26-6-8-30-9-7-26/h12-14,28-29H,3-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,7,26,27,25,20,24,21,23,3,5,29,2,6,13,14,12,11,10,15,9,17,28,30,16,19,4,31,8,22,18/E:(1,2)(6,7)(8,9)(10,11)(13,14)(28,29)/rA:31cCCCNCCCOCCCCCCCNCSNCCOCCCCCNCNO/rB:s1;s2;s3;s4;s5;s6;s6;s4;s9;d10;s11;s12;d13;s14;d15;d12s16;s10s17;s15;s19;s20;s21;s22;s19s23;s14;s25;s13s26;s11;d28;d9s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H29N5O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.8032 |
Area: | 636.299 |
Solvation: | -6.10427 |
Coulombic: | -70.5199 |
Bond Count [?]
All: | 35 |
Single: | 29 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 443.564 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.43 |
LogP (Chemaxon): | 4.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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