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Chemical ID: 6178897
Chemical ID:
6178897
Name [?]:
None
SMILES [?]:
CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCNCC4
InChi [?]:
InChI=1/C17H19N3O3S/c1-2-20-14-6-7-15(24(22,23)19-10-8-18-9-11-19)12-4-3-5-13(16(12)14)17(20)21/h3-7,18H,2,8-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,12,13,11,5,6,21,23,20,24,8,10,4,7,9,14,22,19,3,15,17,18,16/E:(8,9)(10,11)(22,23)/CRV:24.6/rA:24nCCNCCCCCCCCCCCOSOONCCNCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s11;s8d12;s3s10;d14;s7;d16;d16;s16;s19;s20;s21;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19N3O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.51758 |
Area: | 498.56 |
Solvation: | -2.94641 |
Coulombic: | -32.7098 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 345.417 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.29 |
LogP (Chemaxon): | 0.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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