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Chemical ID: 5295029
Chemical ID:
5295029
Name [?]:
None
SMILES [?]:
CN(C)CCNc1c2c(c3c4c(c(nc3s2)c5ccccc5)CCC4)ncn1
InChi [?]:
InChI=1/C22H23N5S/c1-27(2)12-11-23-21-20-19(24-13-25-21)17-15-9-6-10-16(15)18(26-22(17)28-20)14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,3,20,19,21,24,18,22,25,23,5,4,27,17,11,12,10,13,9,8,7,15,6,26,28,14,2,16/E:(1,2)(4,5)(7,8)/rA:28nCNCCCNCCCCCCCNCSCCCCCCCCCNCN/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;s10;d11;s12;d13;d10s14;s8s15;s13;s17;d18;s19;d20;d17s21;s12;s23;s11s24;s9;d26;d7s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23N5S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9138 |
Area: | 607.45 |
Solvation: | -2.27242 |
Coulombic: | -35.1565 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 389.518 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.71 |
LogP (Chemaxon): | 5.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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