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Chemical ID: 7020880

c1cc(ccc1C=NNC(=O)CCCNC(=O)c2ccc(cc2)[N+](=O)[O-])[N+](=O)[O-]

Chemical ID:

7020880

Name [?]:

4-nitro-N-[3-[(4-nitrophenyl)methyleneaminocarbamoyl]propyl]benzamide

SMILES [?]:

c1cc(ccc1C=NNC(=O)CCCNC(=O)c2ccc(cc2)[N+](=O)[O-])[N+](=O)[O-]

InChi [?]:

InChI=1/C18H17N5O6/c24-17(21-20-12-13-3-7-15(8-4-13)22(26)27)2-1-11-19-18(25)14-5-9-16(10-6-14)23(28)29/h3-10,12H,1-2,11H2,(H,19,25)(H,21,24)

InChi Info:

AuxInfo=1/1/N:13,12,1,5,19,23,2,4,20,22,14,7,6,18,3,21,10,16,15,8,9,27,24,11,17,28,29,25,26/E:(3,4)(5,6)(7,8)(9,10)(26,27)(28,29)/CRV:22.5,23.5/rA:29nCCCCCCCNNCOCCCNCOCCCCCCN+OO-N+OO-/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s10;s12;s13;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;d24;s24;s3;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇N₅O₆
All Atoms:	46
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	1.11654
Area:	676.118
Solvation:	-15.7864
Coulombic:	-61.6175

Bond Count [?]

All:	30
Single:	19
Double:	11
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	399.358
H-Bond Donors:	2
H-Bond Acceptors:	11
XLogP:	3.22
LogP (Chemaxon):	2.51

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value