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Chemical ID: 5856768
Chemical ID:
5856768
Name [?]:
3-chloro-N-[2-methyl-1-[(3-nitrophenyl)methyleneaminocarbamoyl]propyl]-benzamide
SMILES [?]:
CC(C)C(C(=O)NN=Cc1cccc(c1)[N+](=O)[O-])NC(=O)c2cccc(c2)Cl
InChi [?]:
InChI=1/C19H19ClN4O4/c1-12(2)17(22-18(25)14-6-4-7-15(20)10-14)19(26)23-21-11-13-5-3-8-16(9-13)24(27)28/h3-12,17H,1-2H3,(H,22,25)(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,3,12,24,11,23,25,13,15,27,9,2,10,22,26,14,4,20,5,28,8,19,7,16,21,6,17,18/E:(1,2)(27,28)/CRV:24.5/rA:28cCCCCCONNCCCCCCCN+OO-NCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s14;d16;s16;s4;s19;d20;s20;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19ClN4O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.65557 |
Area: | 634.332 |
Solvation: | -9.20272 |
Coulombic: | -53.8598 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 402.831 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.74 |
LogP (Chemaxon): | 4.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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