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Chemical ID: 6409621
Chemical ID:
6409621
Name [?]:
2-azepan-1-ylsulfonyl-N-cycloheptylideneamino-4-nitro-aniline
SMILES [?]:
c1cc(c(cc1[N+](=O)[O-])S(=O)(=O)N2CCCCCC2)NN=C3CCCCCC3
InChi [?]:
InChI=1/C19H28N4O4S/c24-23(25)17-11-12-18(21-20-16-9-5-1-2-6-10-16)19(15-17)28(26,27)22-13-7-3-4-8-14-22/h11-12,15,21H,1-10,13-14H2
InChi Info:
AuxInfo=1/0/N:25,26,16,17,24,27,15,18,23,28,1,2,14,19,5,22,6,3,4,21,20,13,7,8,9,11,12,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(24,25)(26,27)/CRV:23.5,28.6/rA:28nCCCCCCN+OO-SOONCCCCCCNNCCCCCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;d10;s10;s13;s14;s15;s16;s17;s13s18;s3;s20;d21;s22;s23;s24;s25;s26;s22s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H28N4O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.98194 |
Area: | 592.741 |
Solvation: | -7.83659 |
Coulombic: | -26.9143 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 408.516 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.83 |
LogP (Chemaxon): | 4.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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