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Chemical ID: 5862800

c1cc(cc(c1)[N+](=O)[O-])C(=O)NCCNCC2CC3CC2C=C3

Chemical ID:

5862800

Name [?]:

N-[2-(5-bicyclo[2.2.1]hept-2-enylmethylamino)ethyl]-3-nitro-benzamide

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])C(=O)NCCNCC2CC3CC2C=C3

InChi [?]:

InChI=1/C17H21N3O3/c21-17(14-2-1-3-16(10-14)20(22)23)19-7-6-18-11-15-9-12-4-5-13(15)8-12/h1-5,10,12-13,15,18H,6-9,11H2,(H,19,21)

InChi Info:

AuxInfo=1/1/N:1,2,6,23,22,14,13,20,18,4,16,19,21,3,17,5,10,15,12,7,11,8,9/E:(22,23)/CRV:20.5/rA:23cCCCCCCN+OO-CONCCNCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s10;s12;s13;s14;s15;s16;s17;s18;s19;s17s20;s21;s19d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₁N₃O₃
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	3

ZAP Information [?]

Total:	6.1436
Area:	552.197
Solvation:	-7.66133
Coulombic:	-43.2532

Bond Count [?]

All:	25
Single:	19
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	315.367
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.84
LogP (Chemaxon):	1.91

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