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Chemical ID: 4903384
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
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Experimental Annotations
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Descriptor Annotations
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