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Chemical ID: 5796831
Chemical ID:
5796831
Name [?]:
4-chloro-N-[(4-methoxy-3-nitro-phenyl)methyleneaminocarbamoylmethyl]benzamide
SMILES [?]:
COc1ccc(cc1[N+](=O)[O-])C=NNC(=O)CNC(=O)c2ccc(cc2)Cl
InChi [?]:
InChI=1/C17H15ClN4O5/c1-27-15-7-2-11(8-14(15)22(25)26)9-20-21-16(23)10-19-17(24)12-3-5-13(18)6-4-12/h2-9H,10H2,1H3,(H,19,24)(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,5,22,26,23,25,4,7,12,17,6,21,24,8,3,15,19,27,18,13,14,9,16,20,10,11,2/E:(3,4)(5,6)(25,26)/CRV:22.5/rA:27nCOCCCCCCN+OO-CNNCOCNCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s6;w12;s13;s14;d15;s15;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15ClN4O5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.56905 |
Area: | 621.571 |
Solvation: | -12.9702 |
Coulombic: | -56.6792 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 390.778 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 3.47 |
LogP (Chemaxon): | 2.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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