Chemical ID: 6424082

CC1(C2C1CC(C(C2)OC(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-])(C)O)C
Chemical ID:
6424082
Name [?]:
(4-hydroxy-4,7,7-trimethyl-norcaran-3-yl) 3,5-dinitrobenzoate
SMILES [?]:
CC1(C2C1CC(C(C2)OC(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-])(C)O)C
InChi [?]:
InChI=1/C17H20N2O7/c1-16(2)12-7-14(17(3,21)8-13(12)16)26-15(20)9-4-10(18(22)23)6-11(5-9)19(24)25/h4-6,12-14,21H,7-8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,24,13,17,15,8,5,12,14,16,3,4,7,10,2,6,21,18,11,25,22,23,19,20,9/E:(1,2)(4,5)(10,11)(18,19)(22,23,24,25)/CRV:18.5,19.5/rA:26cCCCCCCCCOCOCCCCCCN+OO-N+OO-COC/rB:s1;s2;s2s3;s4;s5;s6;s3s7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s14;d21;s21;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H20N2O7
All Atoms:26
Heavy Atoms:26
Chiral Atoms:4
ZAP Information [?]
Total:-0.650822
Area:560.313
Solvation:-14.6587
Coulombic:-54.0732
Bond Count [?]
All:28
Single:22
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:364.35
H-Bond Donors:1
H-Bond Acceptors:9
XLogP:3.72
LogP (Chemaxon):2.92

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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