Chemical ID: 6573873

c1cc(ccc1COC(=O)c2ccc(c(c2)[N+](=O)[O-])N)[N+](=O)[O-]
Chemical ID:
6573873
Name [?]:
(4-nitrophenyl)methyl 4-amino-3-nitro-benzoate
SMILES [?]:
c1cc(ccc1COC(=O)c2ccc(c(c2)[N+](=O)[O-])N)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H11N3O6/c15-12-6-3-10(7-13(12)17(21)22)14(18)23-8-9-1-4-11(5-2-9)16(19)20/h1-7H,8,15H2
InChi Info:
AuxInfo=1/0/N:1,5,12,2,4,13,16,7,6,11,3,14,15,9,20,21,17,10,22,23,18,19,8/E:(1,2)(4,5)(19,20)(21,22)/CRV:16.5,17.5/rA:23nCCCCCCCOCOCCCCCCN+OO-NN+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;d17;s17;s14;s3;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H11N3O6
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:0.048989
Area:524.959
Solvation:-13.075
Coulombic:-60.1394
Bond Count [?]
All:24
Single:15
Double:9
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:317.254
H-Bond Donors:2
H-Bond Acceptors:9
XLogP:3.03
LogP (Chemaxon):3.14

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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