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Chemical ID: 4633877
Chemical ID:
4633877
Name [?]:
None
SMILES [?]:
CCN(CC)CCNc1c2c(c3c4c(c(nc3s2)c5ccccc5)CCCC4)ncn1
InChi [?]:
InChI=1/C25H29N5S/c1-3-30(4-2)15-14-26-24-23-22(27-16-28-24)20-18-12-8-9-13-19(18)21(29-25(20)31-23)17-10-6-5-7-11-17/h5-7,10-11,16H,3-4,8-9,12-15H2,1-2H3,(H,26,27,28)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,22,21,23,27,26,20,24,28,25,7,6,30,19,13,14,12,15,11,10,9,17,8,29,31,16,3,18/E:(1,2)(3,4)(6,7)(10,11)/rA:31nCCNCCCCNCCCCCCCNCSCCCCCCCCCCNCN/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;s26;s13s27;s11;d29;d9s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29N5S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.5743 |
Area: | 670.187 |
Solvation: | -2.18033 |
Coulombic: | -35.8632 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 431.597 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.12 |
LogP (Chemaxon): | 6.1 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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