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Chemical ID: 6869545
Chemical ID:
6869545
Name [?]:
phenylcarbamoylmethyl 3-nitrobenzoate
SMILES [?]:
c1ccc(cc1)NC(=O)COC(=O)c2cccc(c2)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H12N2O5/c18-14(16-12-6-2-1-3-7-12)10-22-15(19)11-5-4-8-13(9-11)17(20)21/h1-9H,10H2,(H,16,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,16,15,3,5,17,19,10,14,4,18,8,12,7,20,9,13,21,22,11/E:(2,3)(6,7)(20,21)/CRV:17.5/rA:22nCCCCCCNCOCOCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12N2O5 |
All Atoms: | 34 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.96652 |
Area: | 513.018 |
Solvation: | -8.85892 |
Coulombic: | -51.891 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 300.266 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.47 |
LogP (Chemaxon): | 2.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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