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Chemical ID: 4900648
Chemical ID:
4900648
Name [?]:
None
SMILES [?]:
CC1(Cc2c(c(nc3c2c4c(s3)c(nc(n4)SC)SCCO)N5CCOCC5)CO1)C
InChi [?]:
InChI=1/C21H26N4O3S3/c1-21(2)10-12-13(11-28-21)17(25-4-7-27-8-5-25)23-18-14(12)15-16(31-18)19(30-9-6-26)24-20(22-15)29-3/h26H,4-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,31,18,24,28,21,25,27,20,3,29,4,5,9,10,11,6,8,13,15,2,16,7,14,23,22,26,30,17,19,12/E:(1,2)(4,5)(7,8)/rA:31nCCCCCCNCCCCSCNCNSCSCCONCCOCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s8s11;d11;s13;d14;d10s15;s15;s17;s13;s19;s20;s21;s6;s23;s24;s25;s26;s23s27;s5;s2s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26N4O3S3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5652 |
Area: | 662.815 |
Solvation: | -5.00515 |
Coulombic: | -58.4659 |
Bond Count [?]
All: | 35 |
Single: | 29 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 478.654 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.62 |
LogP (Chemaxon): | 4.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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