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Chemical ID: 6631817
Chemical ID:
6631817
Name [?]:
4-butoxy-N-[(4-chloro-3-nitro-phenyl)methyleneaminocarbamoylmethyl]benzamide
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)NCC(=O)NN=Cc2ccc(c(c2)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C20H21ClN4O5/c1-2-3-10-30-16-7-5-15(6-8-16)20(27)22-13-19(26)24-23-12-14-4-9-17(21)18(11-14)25(28)29/h4-9,11-12H,2-3,10,13H2,1H3,(H,22,27)(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,2,3,22,8,10,7,11,23,4,26,20,15,21,9,6,24,25,16,12,30,14,19,18,27,17,13,28,29,5/E:(5,6)(7,8)(28,29)/CRV:25.5/rA:30nCCCCOCCCCCCCONCCONNCCCCCCCN+OO-Cl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s25;d27;s27;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21ClN4O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.70872 |
Area: | 694.568 |
Solvation: | -11.6555 |
Coulombic: | -57.9118 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 432.857 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 4.82 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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