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Chemical ID: 4657267
Chemical ID:
4657267
Name [?]:
None
SMILES [?]:
CCN(CC)CCNc1c2c(c3c4c(c(nc3s2)c5ccccc5)CCC4)ncn1
InChi [?]:
InChI=1/C24H27N5S/c1-3-29(4-2)14-13-25-23-22-21(26-15-27-23)19-17-11-8-12-18(17)20(28-24(19)30-22)16-9-6-5-7-10-16/h5-7,9-10,15H,3-4,8,11-14H2,1-2H3,(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,22,21,23,26,20,24,27,25,7,6,29,19,13,14,12,15,11,10,9,17,8,28,30,16,3,18/E:(1,2)(3,4)(6,7)(9,10)/rA:30nCCNCCCCNCCCCCCCNCSCCCCCCCCCNCN/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s11;s12;d13;s14;d15;d12s16;s10s17;s15;s19;d20;s21;d22;d19s23;s14;s25;s13s26;s11;d28;d9s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27N5S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.2187 |
Area: | 657.644 |
Solvation: | -2.22242 |
Coulombic: | -35.508 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 417.571 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.55 |
LogP (Chemaxon): | 5.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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