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Chemical ID: 7020787

c1cc(cc(c1)[N+](=O)[O-])C=NNC(=O)CCCNC(=O)c2cccc(c2)[N+](=O)[O-]

Chemical ID:

7020787

Name [?]:

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

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])C=NNC(=O)CCCNC(=O)c2cccc(c2)[N+](=O)[O-]

InChi [?]:

InChI=1/C18H17N5O6/c24-17(21-20-12-13-4-1-6-15(10-13)22(26)27)8-3-9-19-18(25)14-5-2-7-16(11-14)23(28)29/h1-2,4-7,10-12H,3,8-9H2,(H,19,25)(H,21,24)

InChi Info:

AuxInfo=1/1/N:1,23,16,2,22,6,24,15,17,4,26,10,3,21,5,25,13,19,18,11,12,7,27,14,20,8,9,28,29/E:(26,27)(28,29)/CRV:22.5,23.5/rA:29nCCCCCCN+OO-CNNCOCCCNCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;w10;s11;s12;d13;s13;s15;s16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s25;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	0.819134
Area:	676.075
Solvation:	-16.0827
Coulombic:	-61.0004

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

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