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Chemical ID: 6587900
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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