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Chemical ID: 4901402
Chemical ID:
4901402
Name [?]:
None
SMILES [?]:
CC1(Cc2c(c(nc3c2c4c(s3)c(nc(n4)SC)N5CCCCC5)N6CCOCC6)CO1)C
InChi [?]:
InChI=1/C24H31N5O2S2/c1-24(2)13-15-16(14-31-24)20(29-9-11-30-12-10-29)26-22-17(15)18-19(33-22)21(27-23(25-18)32-3)28-7-5-4-6-8-28/h4-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,33,18,22,21,23,20,24,26,30,27,29,3,31,4,5,9,10,11,6,13,8,15,2,16,7,14,19,25,28,32,17,12/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:33nCCCCCCNCCCCSCNCNSCNCCCCCNCCOCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s8s11;d11;s13;d14;d10s15;s15;s17;s13;s19;s20;s21;s22;s19s23;s6;s25;s26;s27;s28;s25s29;s5;s2s31;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H31N5O2S2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0527 |
Area: | 652.826 |
Solvation: | -4.26797 |
Coulombic: | -48.2612 |
Bond Count [?]
All: | 38 |
Single: | 32 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 485.667 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.37 |
LogP (Chemaxon): | 5.71 |
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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