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Chemical ID: 7630387
Chemical ID:
7630387
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)C(=Nc3ccc(cc3S2)O)N4CCN(CC4)CCOCCO
InChi [?]:
InChI=1/C21H25N3O3S/c25-12-14-27-13-11-23-7-9-24(10-8-23)21-17-3-1-2-4-19(17)28-20-15-16(26)5-6-18(20)22-21/h1-6,15,25-26H,7-14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,11,10,19,21,18,22,23,27,24,26,13,12,5,9,4,14,7,8,20,17,28,16,25,15/E:(7,8)(9,10)/rA:28nCCCCCCCNCCCCCCSONCCNCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s9;d10;s11;d12;d9s13;s4s14;s12;s7;s17;s18;s19;s20;s17s21;s20;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N3O3S |
All Atoms: | 53 |
Heavy Atoms: | 28 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 8.64895 |
Area: | 612.152 |
Solvation: | -6.65486 |
Coulombic: | -57.4493 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 6 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 2.42 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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