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Chemical ID: 5859626

CC(C)C(C(=O)NN=Cc1ccc(c(c1)[N+](=O)[O-])OCc2ccccc2)NC(=O)c3ccccc3Cl

Chemical ID:

5859626

Name [?]:

N-[1-[(4-benzyloxy-3-nitro-phenyl)methyleneaminocarbamoyl]-2-methyl-propyl]-2-chloro-benzamide

SMILES [?]:

CC(C)C(C(=O)NN=Cc1ccc(c(c1)[N+](=O)[O-])OCc2ccccc2)NC(=O)c3ccccc3Cl

InChi [?]:

InChI=1/C26H25ClN4O5/c1-17(2)24(29-25(32)20-10-6-7-11-21(20)27)26(33)30-28-15-19-12-13-23(22(14-19)31(34)35)36-16-18-8-4-3-5-9-18/h3-15,17,24H,16H2,1-2H3,(H,29,32)(H,30,33)

InChi Info:

AuxInfo=1/1/N:1,3,24,23,25,32,33,22,26,31,34,11,12,15,9,20,2,21,10,30,35,14,13,4,28,5,36,8,27,7,16,29,6,17,18,19/E:(1,2)(4,5)(8,9)(34,35)/CRV:31.5/rA:36cCCCCCONNCCCCCCCN+OO-OCCCCCCCNCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s14;d16;s16;s13;s19;s20;s21;d22;s23;d24;d21s25;s4;s27;d28;s28;s30;d31;s32;d33;d30s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅ClN₄O₅
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	5.82778
Area:	763.46
Solvation:	-13.2587
Coulombic:	-59.5537

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	12
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	508.953
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	6.36
LogP (Chemaxon):	5.57

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value