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Chemical ID: 6647389
Chemical ID:
6647389
Name [?]:
4-chloro-N-[(3-nitrophenyl)methyleneaminocarbamoylmethyl]benzamide
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C=NNC(=O)CNC(=O)c2ccc(cc2)Cl
InChi [?]:
InChI=1/C16H13ClN4O4/c17-13-6-4-12(5-7-13)16(23)18-10-15(22)20-19-9-11-2-1-3-14(8-11)21(24)25/h1-9H,10H2,(H,18,23)(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,20,24,21,23,4,10,15,3,19,22,5,13,17,25,16,11,12,7,14,18,8,9/E:(4,5)(6,7)(24,25)/CRV:21.5/rA:25nCCCCCCN+OO-CNNCOCNCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;w10;s11;s12;d13;s13;s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13ClN4O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.95541 |
Area: | 590.308 |
Solvation: | -9.80229 |
Coulombic: | -52.1817 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 360.752 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.56 |
LogP (Chemaxon): | 2.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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