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Chemical ID: 7476141
Chemical ID:
7476141
Name [?]:
N-[(4-chloro-3-nitro-phenyl)methyleneamino]-4-isobutoxy-benzamide
SMILES [?]:
CC(C)COc1ccc(cc1)C(=O)NN=Cc2ccc(c(c2)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C18H18ClN3O4/c1-12(2)11-26-15-6-4-14(5-7-15)18(23)21-20-10-13-3-8-16(19)17(9-13)22(24)25/h3-10,12H,11H2,1-2H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,3,18,8,10,7,11,19,22,16,4,2,17,9,6,20,21,12,26,15,14,23,13,24,25,5/E:(1,2)(4,5)(6,7)(24,25)/CRV:22.5/rA:26nCCCCOCCCCCCCONNCCCCCCCN+OO-Cl/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s21;d23;s23;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18ClN3O4 |
All Atoms: | 44 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.20117 |
Area: | 619.976 |
Solvation: | -10.2982 |
Coulombic: | -38.0007 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 375.806 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.38 |
LogP (Chemaxon): | 4.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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