Chemical ID: 7476141

CC(C)COc1ccc(cc1)C(=O)NN=Cc2ccc(c(c2)[N+](=O)[O-])Cl
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

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Descriptor Annotations

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