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Chemical ID: 4560708
Chemical ID:
4560708
Name [?]:
None
SMILES [?]:
Cc1cc(ccc1[N+](=O)[O-])OCc2cc(ccc2OC)C3c4c(c5cc(ccc5[nH]4)OC)CCN3
InChi [?]:
InChI=1/C27H27N3O5/c1-16-12-20(6-8-24(16)30(31)32)35-15-18-13-17(4-9-25(18)34-3)26-27-21(10-11-28-26)22-14-19(33-2)5-7-23(22)29-27/h4-9,12-14,26,28-29H,10-11,15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,32,20,16,27,5,28,6,17,33,34,3,14,25,12,2,15,13,26,4,23,24,29,7,18,21,22,35,30,8,9,10,31,19,11/E:(31,32)/CRV:30.5/rA:35cCCCCCCCN+OO-OCCCCCCCOCCCCCCCCCCNOCCCN/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s4;s11;s12;s13;d14;s15;d16;d13s17;s18;s19;s15;s21;d22;s23;s24;d25;s26;d27;d24s28;s22s29;s26;s31;s23;s33;s21s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27N3O5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.61133 |
Area: | 713.67 |
Solvation: | -10.2304 |
Coulombic: | -54.8823 |
Bond Count [?]
All: | 39 |
Single: | 28 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 473.521 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.49 |
LogP (Chemaxon): | 5.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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