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Chemical ID: 5857173

CC(C)C(C(=O)NN=Cc1ccc(c(c1)[N+](=O)[O-])N2CCCCC2)NC(=O)c3ccc(cc3)Cl

Chemical ID:

5857173

Name [?]:

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

SMILES [?]:

CC(C)C(C(=O)NN=Cc1ccc(c(c1)[N+](=O)[O-])N2CCCCC2)NC(=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C24H28ClN5O4/c1-16(2)22(27-23(31)18-7-9-19(25)10-8-18)24(32)28-26-15-17-6-11-20(21(14-17)30(33)34)29-12-4-3-5-13-29/h6-11,14-16,22H,3-5,12-13H2,1-2H3,(H,27,31)(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,3,22,21,23,11,29,33,30,32,12,20,24,15,9,2,10,28,31,13,14,4,26,5,34,8,25,7,19,16,27,6,17,18/E:(1,2)(4,5)(7,8)(9,10)(12,13)(33,34)/CRV:30.5/rA:34cCCCCCONNCCCCCCCN+OO-NCCCCCNCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s14;d16;s16;s13;s19;s20;s21;s22;s19s23;s4;s25;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₈ClN₅O₄
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	7.14836
Area:	727.658
Solvation:	-11.0431
Coulombic:	-58.5119

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	10
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	485.963
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	5.81
LogP (Chemaxon):	5.03

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value