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Chemical ID: 6374894
Chemical ID:
6374894
Name [?]:
5-chloro-N-[2-(5-chloro-2-nitro-benzoyl)aminopropyl]-2-nitro-benzamide
SMILES [?]:
CC(CNC(=O)c1cc(ccc1[N+](=O)[O-])Cl)NC(=O)c2cc(ccc2[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C17H14Cl2N4O6/c1-9(21-17(25)13-7-11(19)3-5-15(13)23(28)29)8-20-16(24)12-6-10(18)2-4-14(12)22(26)27/h2-7,9H,8H2,1H3,(H,20,24)(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,10,23,11,24,8,21,3,2,9,22,7,20,12,25,5,18,16,29,4,17,13,26,6,19,14,15,27,28/E:(26,27)(28,29)/CRV:22.5,23.5/rA:29cCCCNCOCCCCCCN+OO-ClNCOCCCCCCN+OO-Cl/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s12;d13;s13;s9;s2;s17;d18;s18;s20;d21;s22;d23;d20s24;s25;d26;s26;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14Cl2N4O6 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -0.086802 |
Area: | 645.32 |
Solvation: | -16.2198 |
Coulombic: | -59.994 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 441.222 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 10 |
XLogP: | 3.89 |
LogP (Chemaxon): | 3.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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