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Chemical ID: 4902752
Chemical ID:
4902752
Name [?]:
None
SMILES [?]:
CC1(Cc2c(c(nc3c2c4c(s3)c(nc(n4)SC)N5CCN(CC5)CCO)N6CCOCC6)CO1)C
InChi [?]:
InChI=1/C25H34N6O3S2/c1-25(2)14-16-17(15-34-25)21(31-9-12-33-13-10-31)27-23-18(16)19-20(36-23)22(28-24(26-19)35-3)30-6-4-29(5-7-30)8-11-32/h32H,4-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,36,18,21,23,20,24,25,29,33,26,30,32,3,34,4,5,9,10,11,6,13,8,15,2,16,7,14,22,19,28,27,31,35,17,12/E:(1,2)(4,5)(6,7)(9,10)(12,13)/rA:36nCCCCCCNCCCCSCNCNSCNCCNCCCCONCCOCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s8s11;d11;s13;d14;d10s15;s15;s17;s13;s19;s20;s21;s22;s19s23;s22;s25;s26;s6;s28;s29;s30;s31;s28s32;s5;s2s34;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H34N6O3S2 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3895 |
Area: | 715.702 |
Solvation: | -6.50305 |
Coulombic: | -68.2567 |
Bond Count [?]
All: | 41 |
Single: | 35 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 530.708 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.44 |
LogP (Chemaxon): | 4.35 |
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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