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Chemical ID: 5803845
Chemical ID:
5803845
Name [?]:
None
SMILES [?]:
Cc1cc2c(cc1C)n3c(=O)c(=Cc4cc(c(cc4N5CCCCC5)N6CCCCC6)[N+](=O)[O-])sc3n2
InChi [?]:
InChI=1/C28H31N5O3S/c1-18-13-21-23(14-19(18)2)32-27(34)26(37-28(32)29-21)16-20-15-25(33(35)36)24(31-11-7-4-8-12-31)17-22(20)30-9-5-3-6-10-30/h13-17H,3-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,23,29,22,24,28,30,21,25,27,31,3,6,15,13,18,2,7,14,4,19,5,17,16,12,10,36,37,20,26,9,32,11,33,34,35/E:(5,6)(7,8)(9,10)(11,12)(35,36)/CRV:33.5/rA:37nCCCCCCCCNCOCCCCCCCCNCCCCCNCCCCCN+OO-SCN/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s19;s20;s21;s22;s23;s20s24;s17;s26;s27;s28;s29;s26s30;s16;d32;s32;s12;s9s35;s4d36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H31N5O3S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.3046 |
Area: | 726.966 |
Solvation: | -8.86954 |
Coulombic: | -46.5557 |
Bond Count [?]
All: | 42 |
Single: | 32 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 517.644 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.57 |
LogP (Chemaxon): | 6.91 |
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.
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