Chemical ID: 6876133

Cc1ccc(c(c1)NC(=O)COC(=O)c2cccc(c2)[N+](=O)[O-])C
Chemical ID:
6876133
Name [?]:
(2,5-dimethylphenyl)carbamoylmethyl 3-nitrobenzoate
SMILES [?]:
Cc1ccc(c(c1)NC(=O)COC(=O)c2cccc(c2)[N+](=O)[O-])C
InChi [?]:
InChI=1/C17H16N2O5/c1-11-6-7-12(2)15(8-11)18-16(20)10-24-17(21)13-4-3-5-14(9-13)19(22)23/h3-9H,10H2,1-2H3,(H,18,20)
InChi Info:
AuxInfo=1/1/N:1,24,17,16,18,3,4,7,20,11,2,5,15,19,6,9,13,8,21,10,14,22,23,12/E:(22,23)/CRV:19.5/rA:24nCCCCCCCNCOCOCOCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;d21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H16N2O5
All Atoms:40
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:4.93894
Area:550.311
Solvation:-8.81882
Coulombic:-51.6265
Bond Count [?]
All:25
Single:16
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:328.319
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:3.13
LogP (Chemaxon):2.91

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Descriptor Annotations

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