Chemical ID: 4645840

COc1ccc(cc1)C2=NN3C(C2)c4cccc(c4OC3c5cccc(c5)[N+](=O)[O-])OC
Chemical ID:
4645840
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)C2=NN3C(C2)c4cccc(c4OC3c5cccc(c5)[N+](=O)[O-])OC
InChi [?]:
InChI=1/C24H21N3O5/c1-30-18-11-9-15(10-12-18)20-14-21-19-7-4-8-22(31-2)23(19)32-24(26(21)25-20)16-5-3-6-17(13-16)27(28)29/h3-13,21,24H,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,32,24,16,23,25,15,17,5,7,4,8,27,13,6,22,26,3,14,9,12,18,19,21,10,11,28,29,30,2,31,20/E:(9,10)(11,12)(28,29)/CRV:27.5/rA:32cCOCCCCCCCNNCCCCCCCCOCCCCCCCN+OO-OC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9s12;s12;s14;d15;s16;d17;d14s18;s19;s11s20;s21;s22;d23;s24;d25;d22s26;s26;d28;s28;s18;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H21N3O5
All Atoms:32
Heavy Atoms:32
Chiral Atoms:3
ZAP Information [?]
Total:4.74353
Area:644.36
Solvation:-11.3655
Coulombic:-41.0608
Bond Count [?]
All:36
Single:25
Double:11
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:431.441
H-Bond Donors:0
H-Bond Acceptors:8
XLogP:5.01
LogP (Chemaxon):4.51

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Descriptor Annotations

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