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Chemical ID: 6631817

CCCCOc1ccc(cc1)C(=O)NCC(=O)NN=Cc2ccc(c(c2)[N+](=O)[O-])Cl

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value