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Chemical ID: 5483634

c1cc(c(cc1C(=O)OCC(=O)NC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-])N

Chemical ID:

5483634

Name [?]:

1-adamantylcarbamoylmethyl 4-amino-3-nitro-benzoate

SMILES [?]:

c1cc(c(cc1C(=O)OCC(=O)NC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-])N

InChi [?]:

InChI=1/C19H23N3O5/c20-15-2-1-14(6-16(15)22(25)26)18(24)27-10-17(23)21-19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10,20H2,(H,21,23)

InChi Info:

AuxInfo=1/1/N:1,2,17,20,22,5,19,15,23,10,18,16,21,6,3,4,11,7,14,27,13,24,12,8,25,26,9/E:(3,4,5)(7,8,9)(11,12,13)(25,26)/CRV:22.5/rA:27nCCCCCCCOOCCONCCCCCCCCCCN+OO-N/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s11;s13;s14;s15;s16;s17;s14s18;s18;s20;s16s21;s14s21;s4;d24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₃N₃O₅
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	5.85411
Area:	567.499
Solvation:	-8.33336
Coulombic:	-69.1064

Bond Count [?]

All:	30
Single:	24
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	373.403
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	3.6
LogP (Chemaxon):	2.06

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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