Chemical ID: 6587900

c1cc(c(cc1C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)[N+](=O)[O-])N
Chemical ID:
6587900
Name [?]:
benzo[1,3]dioxol-5-ylcarbamoylmethyl 4-amino-3-nitro-benzoate
SMILES [?]:
c1cc(c(cc1C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)[N+](=O)[O-])N
InChi [?]:
InChI=1/C16H13N3O7/c17-11-3-1-9(5-12(11)19(22)23)16(21)24-7-15(20)18-10-2-4-13-14(6-10)26-8-25-13/h1-6H,7-8,17H2,(H,18,20)
InChi Info:
AuxInfo=1/1/N:1,15,2,16,5,19,10,21,6,14,3,4,17,18,11,7,26,13,23,12,8,24,25,9,22,20/E:(22,23)/CRV:19.5/rA:26nCCCCCCCOOCCONCCCCCCOCON+OO-N/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;s17s21;s4;d23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H13N3O7
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:3.79738
Area:565.698
Solvation:-10.3451
Coulombic:-83.3057
Bond Count [?]
All:28
Single:19
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:359.29
H-Bond Donors:3
H-Bond Acceptors:10
XLogP:2.05
LogP (Chemaxon):2.18

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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