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Chemical ID: 5676301
Chemical ID:
5676301
Name [?]:
None
SMILES [?]:
Cc1cc(ccc1N(=O)=O)OCc2cc(ccc2OC)C3c4c(c5cc(ccc5[nH]4)OCc6ccccc6)CC[NH2+]3
InChi [?]:
InChI=1/C33H31N3O5/c1-21-16-25(10-12-30(21)36(37)38)41-20-24-17-23(8-13-31(24)39-2)32-33-27(14-15-34-32)28-18-26(9-11-29(28)35-33)40-19-22-6-4-3-5-7-22/h3-13,16-18,32,34-35H,14-15,19-20H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,20,36,35,37,34,38,16,27,5,28,6,17,39,40,3,14,25,32,12,2,33,15,13,4,26,23,24,29,7,18,21,22,41,30,8,9,10,19,31,11/E:(4,5)(6,7)(37,38)/CRV:36.5/rA:41cCCCCCCCNOOOCCCCCCCOCCCCCCCCCCNOCCCCCCCCCN+/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;d8;s4;s11;s12;s13;d14;s15;d16;d13s17;s18;s19;s15;s21;d22;s23;s24;d25;s26;d27;d24s28;s22s29;s26;s31;s32;s33;d34;s35;d36;d33s37;s23;s39;s21s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C33H32N3O5+ |
All Atoms: | 41 |
Heavy Atoms: | 41 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -24.5581 |
Area: | 827.737 |
Solvation: | -45.2515 |
Coulombic: | -8.67348 |
Bond Count [?]
All: | 46 |
Single: | 31 |
Double: | 15 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 550.624 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 6.32 |
LogP (Chemaxon): | 6.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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