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Chemical ID: 3965386
Chemical ID:
3965386
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)-c3c(c4cc(ccc4[nH]3)[N+](=O)[O-])CC(=O)N2
InChi [?]:
InChI=1/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,12,13,10,19,11,5,9,8,4,14,20,7,22,15,16,21,17,18/E:(21,22)/CRV:19.5/rA:22nCCCCCCCCCCCCCCNN+OO-CCON/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s9;d10;s11;d12;d9s13;s7s14;s11;d16;s16;s8;s19;d20;s4s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11N3O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.80046 |
Area: | 459.76 |
Solvation: | -7.69353 |
Coulombic: | -42.4083 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 293.277 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.58 |
LogP (Chemaxon): | 2.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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