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Chemical ID: 7288186
Chemical ID:
7288186
Name [?]:
(3,5-dichlorophenyl)carbamoylmethyl 4-methylamino-3-nitro-benzoate
SMILES [?]:
CNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)Nc2cc(cc(c2)Cl)Cl
InChi [?]:
InChI=1/C16H13Cl2N3O5/c1-19-13-3-2-9(4-14(13)21(24)25)16(23)26-8-15(22)20-12-6-10(17)5-11(18)7-12/h2-7,19H,8H2,1H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,5,4,7,22,20,24,15,6,21,23,19,3,8,16,12,26,25,2,18,9,17,13,10,11,14/E:(6,7)(10,11)(17,18)(24,25)/CRV:21.5/rA:26nCNCCCCCCN+OO-COOCCONCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s6;d12;s12;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s23;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13Cl2N3O5 |
All Atoms: | 39 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.79852 |
Area: | 619.63 |
Solvation: | -8.69223 |
Coulombic: | -64.2915 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 398.197 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.0 |
LogP (Chemaxon): | 3.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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